2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C31H28N4OS3 — CID 2065257

IUPAC2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESNc1nc(SCC(=O)NCCc2ccccc2)nc2sc3c(c12)C[C@@H](c1ccccc1)S[C@H]3c1ccccc1
InChIInChI=1S/C31H28N4OS3/c32-29-26-23-18-24(21-12-6-2-7-13-21)38-27(22-14-8-3-9-15-22)28(23)39-30(26)35-31(34-29)37-19-25(36)33-17-16-20-10-4-1-5-11-20/h1-15,24,27H,16-19H2,(H,33,36)(H2,32,34,35)/t24-,27-/m0/s1
InChIKeyNOWZRNNTGPNKSK-IGKIAQTJSA-N
MW568.79 g/mol
LogP6.84
Rot. Bonds8

About 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 2065257) has the molecular formula C31H28N4OS3 and a molecular weight of 568.79 g/mol. Its IUPAC name is 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID2065257
Molecular FormulaC31H28N4OS3
Molecular Weight568.79 g/mol
Exact Mass568.14
IUPAC Name2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESNc1nc(SCC(=O)NCCc2ccccc2)nc2sc3c(c12)C[C@@H](c1ccccc1)S[C@H]3c1ccccc1
InChIInChI=1S/C31H28N4OS3/c32-29-26-23-18-24(21-12-6-2-7-13-21)38-27(22-14-8-3-9-15-22)28(23)39-30(26)35-31(34-29)37-19-25(36)33-17-16-20-10-4-1-5-11-20/h1-15,24,27H,16-19H2,(H,33,36)(H2,32,34,35)/t24-,27-/m0/s1
InChIKeyNOWZRNNTGPNKSK-IGKIAQTJSA-N
XLogP6.84
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide with MolForge

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Related Compounds

2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 98692762
2-[[(10S,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 98370288
2-[(3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 4918323
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8808844
2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3200233
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide
CID 4640892
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 134600427
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
CID 1281778
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 3799730
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 134595339
2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide
CID 1305765

Frequently Asked Questions

What is the IUPAC name of 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 2065257) is 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide is Nc1nc(SCC(=O)NCCc2ccccc2)nc2sc3c(c12)C[C@@H](c1ccccc1)S[C@H]3c1ccccc1.
What is the InChIKey of 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is NOWZRNNTGPNKSK-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H28N4OS3/c32-29-26-23-18-24(21-12-6-2-7-13-21)38-27(22-14-8-3-9-15-22)28(23)39-30(26)35-31(34-29)37-19-25(36)33-17-16-20-10-4-1-5-11-20/h1-15,24,27H,16-19H2,(H,33,36)(H2,32,34,35)/t24-,27-/m0/s1.
What are the key properties of 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 568.79 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 2065257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).