(2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide

C23H25N3O3S2 — CID 980058

IUPAC(2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide
SMILESCC[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C23H25N3O3S2/c1-4-17(20(28)24-15-11-9-14(10-12-15)13(2)27)31-23-25-21-19(22(29)26(23)3)16-7-5-6-8-18(16)30-21/h9-12,17H,4-8H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyRMQBDEMXSTWWCQ-KRWDZBQOSA-N
MW455.61 g/mol
LogP4.59
Rot. Bonds6

About (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide

(2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide (PubChem CID 980058) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide
PubChem CID980058
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide
SMILESCC[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C23H25N3O3S2/c1-4-17(20(28)24-15-11-9-14(10-12-15)13(2)27)31-23-25-21-19(22(29)26(23)3)16-7-5-6-8-18(16)30-21/h9-12,17H,4-8H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyRMQBDEMXSTWWCQ-KRWDZBQOSA-N
XLogP4.59
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide with MolForge

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Related Compounds

(2S)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7739034
(2R)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 40949017
diethyl 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanedioate
CID 3135960
N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149
(2R)-N-(4-acetamidophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2338946
N-(4-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1176461
N-(3-bromophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 46623376
(2S)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2552460
(2R)-N-cyclopentyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2633626
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40907865
N-(3-acetylphenyl)-2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 4847760
N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3926052

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide (CID 980058) is (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide is CC[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide?
The InChIKey is RMQBDEMXSTWWCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-4-17(20(28)24-15-11-9-14(10-12-15)13(2)27)31-23-25-21-19(22(29)26(23)3)16-7-5-6-8-18(16)30-21/h9-12,17H,4-8H2,1-3H3,(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide?
(2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide has a molecular weight of 455.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 980058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).