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

C29H23BrN4OS3 — CID 98370288

IUPAC2-[[(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
SMILESNc1nc(SCC(=O)Nc2ccc(Br)cc2)nc2sc3c(c12)C[C@H](c1ccccc1)S[C@H]3c1ccccc1
InChIInChI=1S/C29H23BrN4OS3/c30-19-11-13-20(14-12-19)32-23(35)16-36-29-33-27(31)24-21-15-22(17-7-3-1-4-8-17)37-25(18-9-5-2-6-10-18)26(21)38-28(24)34-29/h1-14,22,25H,15-16H2,(H,32,35)(H2,31,33,34)/t22-,25+/m1/s1
InChIKeyZBRVAAQMWANARK-RDGATRHJSA-N
MW619.64 g/mol
LogP7.89
Rot. Bonds6

About 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

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 (PubChem CID 98370288) has the molecular formula C29H23BrN4OS3 and a molecular weight of 619.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID98370288
Molecular FormulaC29H23BrN4OS3
Molecular Weight619.64 g/mol
Exact Mass618.02
IUPAC Name2-[[(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
SMILESNc1nc(SCC(=O)Nc2ccc(Br)cc2)nc2sc3c(c12)C[C@H](c1ccccc1)S[C@H]3c1ccccc1
InChIInChI=1S/C29H23BrN4OS3/c30-19-11-13-20(14-12-19)32-23(35)16-36-29-33-27(31)24-21-15-22(17-7-3-1-4-8-17)37-25(18-9-5-2-6-10-18)26(21)38-28(24)34-29/h1-14,22,25H,15-16H2,(H,32,35)(H2,31,33,34)/t22-,25+/m1/s1
InChIKeyZBRVAAQMWANARK-RDGATRHJSA-N
XLogP7.89
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[[(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
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
N-(4-bromophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 112777647
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46572885
3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide
CID 46668831
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-[[(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-6-methylpyrimidin-2-yl)sulfanyl-N-(4-bromophenyl)acetamide
CID 17450187
2-[(3-amino-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 7358303
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 29377571
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 24706271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(SCC(=O)Nc2ccc(Br)cc2)nc2sc3c(c12)C[C@H](c1ccccc1)S[C@H]3c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZBRVAAQMWANARK-RDGATRHJSA-N. The full InChI is InChI=1S/C29H23BrN4OS3/c30-19-11-13-20(14-12-19)32-23(35)16-36-29-33-27(31)24-21-15-22(17-7-3-1-4-8-17)37-25(18-9-5-2-6-10-18)26(21)38-28(24)34-29/h1-14,22,25H,15-16H2,(H,32,35)(H2,31,33,34)/t22-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 619.64 g/mol, XLogP of 7.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98370288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).