acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide

C30H48N2O2S3 — CID 143916455

IUPACacetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide
SMILESC#C.CCSC(=S)SCC(=O)NCCN(C)CC[C@H]1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C
InChIInChI=1S/C28H46N2O2S3.C2H2/c1-4-34-27(33)35-20-26(32)29-16-18-30(3)17-14-23-12-13-25-22(8-6-15-28(23,25)2)11-10-21-7-5-9-24(31)19-21;1-2/h10-11,23-25,31H,4-9,12-20H2,1-3H3,(H,29,32);1-2H/b21-10-,22-11+;/t23-,24+,25?,28-;/m1./s1
InChIKeyCOYDYYAZBCKYBQ-XAXWZLOLSA-N
MW564.93 g/mol
LogP6.45
Rot. Bonds10

About acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide

acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide (PubChem CID 143916455) has the molecular formula C30H48N2O2S3 and a molecular weight of 564.93 g/mol. Its IUPAC name is acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide.

Molecular Properties

Compound Nameacetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide
PubChem CID143916455
Molecular FormulaC30H48N2O2S3
Molecular Weight564.93 g/mol
Exact Mass564.29
IUPAC Nameacetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide
SMILESC#C.CCSC(=S)SCC(=O)NCCN(C)CC[C@H]1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C
InChIInChI=1S/C28H46N2O2S3.C2H2/c1-4-34-27(33)35-20-26(32)29-16-18-30(3)17-14-23-12-13-25-22(8-6-15-28(23,25)2)11-10-21-7-5-9-24(31)19-21;1-2/h10-11,23-25,31H,4-9,12-20H2,1-3H3,(H,29,32);1-2H/b21-10-,22-11+;/t23-,24+,25?,28-;/m1./s1
InChIKeyCOYDYYAZBCKYBQ-XAXWZLOLSA-N
XLogP6.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.93
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide with MolForge

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Related Compounds

(3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143867498
(3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde
CID 143867487
3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol
CID 170044296
(3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043218
(3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]cyclohexan-1-ol
CID 143431459
(3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043340
(1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043888
(3Z)-3-[(2E)-2-[(1R)-1-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043272
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E)-5-hydroxy-5-methylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143539657
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 87627665
6-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,6,10-trimethylundecane-2,10-diol
CID 143298720
(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170046446

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide?
The IUPAC name of acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide (CID 143916455) is acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide.
What is the SMILES notation for acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide?
The canonical SMILES for acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide is C#C.CCSC(=S)SCC(=O)NCCN(C)CC[C@H]1CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@@]21C.
What is the InChIKey of acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide?
The InChIKey is COYDYYAZBCKYBQ-XAXWZLOLSA-N. The full InChI is InChI=1S/C28H46N2O2S3.C2H2/c1-4-34-27(33)35-20-26(32)29-16-18-30(3)17-14-23-12-13-25-22(8-6-15-28(23,25)2)11-10-21-7-5-9-24(31)19-21;1-2/h10-11,23-25,31H,4-9,12-20H2,1-3H3,(H,29,32);1-2H/b21-10-,22-11+;/t23-,24+,25?,28-;/m1./s1.
What are the key properties of acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide?
acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide has a molecular weight of 564.93 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide is sourced from PubChem (CID 143916455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).