(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide

C17H22N4O3S2 — CID 41176301

IUPAC(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
SMILESCC(C)NC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C17H22N4O3S2/c1-8(2)18-16(24)19-13(22)9(3)25-17-20-14(23)12-10-6-4-5-7-11(10)26-15(12)21-17/h8-9H,4-7H2,1-3H3,(H,20,21,23)(H2,18,19,22,24)/t9-/m0/s1
InChIKeyOQCSBJBTHXKHCS-VIFPVBQESA-N
MW394.52 g/mol
LogP2.58
Rot. Bonds4

About (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide

(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide (PubChem CID 41176301) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
PubChem CID41176301
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
SMILESCC(C)NC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C17H22N4O3S2/c1-8(2)18-16(24)19-13(22)9(3)25-17-20-14(23)12-10-6-4-5-7-11(10)26-15(12)21-17/h8-9H,4-7H2,1-3H3,(H,20,21,23)(H2,18,19,22,24)/t9-/m0/s1
InChIKeyOQCSBJBTHXKHCS-VIFPVBQESA-N
XLogP2.58
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-cyclopentyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7240595
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 40666227
(2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2115824
N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 3566503
(2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7168919
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 11933237
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 26933225
(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886380
(2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide
CID 41016150
2-methyl-N'-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]propanehydrazide
CID 42924907
(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40781328
2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide (CID 41176301) is (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide is CC(C)NC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide?
The InChIKey is OQCSBJBTHXKHCS-VIFPVBQESA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-8(2)18-16(24)19-13(22)9(3)25-17-20-14(23)12-10-6-4-5-7-11(10)26-15(12)21-17/h8-9H,4-7H2,1-3H3,(H,20,21,23)(H2,18,19,22,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide?
(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide has a molecular weight of 394.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide is sourced from PubChem (CID 41176301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).