acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane

C24H36N4O3S2 — CID 143080263

IUPACacetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane
SMILESC#C.CC.CO/C=C(Nc1csc(SN(C)C2CC2)c1O)\C(N)=N\Cc1cc(C(C)C)co1
InChIInChI=1S/C20H28N4O3S2.C2H6.C2H2/c1-12(2)13-7-15(27-9-13)8-22-19(21)16(10-26-4)23-17-11-28-20(18(17)25)29-24(3)14-5-6-14;2*1-2/h7,9-12,14,23,25H,5-6,8H2,1-4H3,(H2,21,22);1-2H3;1-2H/b16-10+;;
InChIKeyIRNQUDQMYNDXAC-CNSDMJOKSA-N
MW492.71 g/mol
LogP6.00
Rot. Bonds10

About acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane

acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane (PubChem CID 143080263) has the molecular formula C24H36N4O3S2 and a molecular weight of 492.71 g/mol. Its IUPAC name is acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane.

Molecular Properties

Compound Nameacetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane
PubChem CID143080263
Molecular FormulaC24H36N4O3S2
Molecular Weight492.71 g/mol
Exact Mass492.22
IUPAC Nameacetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane
SMILESC#C.CC.CO/C=C(Nc1csc(SN(C)C2CC2)c1O)\C(N)=N\Cc1cc(C(C)C)co1
InChIInChI=1S/C20H28N4O3S2.C2H6.C2H2/c1-12(2)13-7-15(27-9-13)8-22-19(21)16(10-26-4)23-17-11-28-20(18(17)25)29-24(3)14-5-6-14;2*1-2/h7,9-12,14,23,25H,5-6,8H2,1-4H3,(H2,21,22);1-2H3;1-2H/b16-10+;;
InChIKeyIRNQUDQMYNDXAC-CNSDMJOKSA-N
XLogP6.00
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropyl(methyl)amino]sulfanyl-4-[[4-[(5-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]thiophen-3-ol;ethane
CID 143076596
acetylene;4-[[5,6-diamino-3-[(4-propan-2-ylfuran-2-yl)methylimino]pyrazin-2-ylidene]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide;2-methylpropane
CID 143389391
4-[[2-[[(R)-cyclopropyl-(4-propan-2-ylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylthiophene-2-sulfonamide
CID 58736044
1-amino-N-(2-methoxy-4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 115189608
acetylene;3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142883633
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111099140
3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
CID 24855513
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18580859
N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1457504
4-[[4-[(4-butan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]methylamino]-N-tert-butyl-3-hydroxy-N-methylthiophene-2-sulfonamide
CID 142883129
N-(2-methoxy-4-propan-2-ylphenyl)propanamide
CID 110777573
N-cyclopropyl-3-hydroxy-N-methyl-4-propan-2-ylthiophene-2-sulfonamide
CID 59654513

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane?
The IUPAC name of acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane (CID 143080263) is acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane.
What is the SMILES notation for acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane?
The canonical SMILES for acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane is C#C.CC.CO/C=C(Nc1csc(SN(C)C2CC2)c1O)\C(N)=N\Cc1cc(C(C)C)co1.
What is the InChIKey of acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane?
The InChIKey is IRNQUDQMYNDXAC-CNSDMJOKSA-N. The full InChI is InChI=1S/C20H28N4O3S2.C2H6.C2H2/c1-12(2)13-7-15(27-9-13)8-22-19(21)16(10-26-4)23-17-11-28-20(18(17)25)29-24(3)14-5-6-14;2*1-2/h7,9-12,14,23,25H,5-6,8H2,1-4H3,(H2,21,22);1-2H3;1-2H/b16-10+;;.
What are the key properties of acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane?
acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane has a molecular weight of 492.71 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-[[5-[cyclopropyl(methyl)amino]sulfanyl-4-hydroxythiophen-3-yl]amino]-3-methoxy-N'-[(4-propan-2-ylfuran-2-yl)methyl]prop-2-enimidamide;ethane is sourced from PubChem (CID 143080263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).