N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide

C32H28N4O3S2 — CID 3487577

IUPACN-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C32H28N4O3S2/c37-27(34-25-17-9-7-15-23(25)29(38)33-19-21-11-3-1-4-12-21)20-40-32-35-30-28(24-16-8-10-18-26(24)41-30)31(39)36(32)22-13-5-2-6-14-22/h1-7,9,11-15,17H,8,10,16,18-20H2,(H,33,38)(H,34,37)
InChIKeyLAWYCLVYMJFZEN-UHFFFAOYSA-N
MW580.74 g/mol
LogP5.99
Rot. Bonds8

About N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide

N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 3487577) has the molecular formula C32H28N4O3S2 and a molecular weight of 580.74 g/mol. Its IUPAC name is N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID3487577
Molecular FormulaC32H28N4O3S2
Molecular Weight580.74 g/mol
Exact Mass580.16
IUPAC NameN-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C32H28N4O3S2/c37-27(34-25-17-9-7-15-23(25)29(38)33-19-21-11-3-1-4-12-21)20-40-32-35-30-28(24-16-8-10-18-26(24)41-30)31(39)36(32)22-13-5-2-6-14-22/h1-7,9,11-15,17H,8,10,16,18-20H2,(H,33,38)(H,34,37)
InChIKeyLAWYCLVYMJFZEN-UHFFFAOYSA-N
XLogP5.99
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2096334
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 5036867
N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 35647985
N-benzyl-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 35645864
N-(2,5-difluorophenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4028064
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3867214
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 23799036
N-(2,6-diethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135507
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 5171119
N-cyclopropyl-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2595854
2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 2243013

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide (CID 3487577) is N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is LAWYCLVYMJFZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3S2/c37-27(34-25-17-9-7-15-23(25)29(38)33-19-21-11-3-1-4-12-21)20-40-32-35-30-28(24-16-8-10-18-26(24)41-30)31(39)36(32)22-13-5-2-6-14-22/h1-7,9,11-15,17H,8,10,16,18-20H2,(H,33,38)(H,34,37).
What are the key properties of N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide?
N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 580.74 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 3487577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).