(7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H23ClN4OS2 — CID 28954704

IUPAC(7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(Cl)c2)C4)cs1
InChIInChI=1S/C23H23ClN4OS2/c1-13(19-11-30-14(2)27-19)28-12-26-22-21(23(28)29)18-7-6-17(9-20(18)31-22)25-10-15-4-3-5-16(24)8-15/h3-5,8,11-13,17,25H,6-7,9-10H2,1-2H3/t13-,17+/m1/s1
InChIKeyVUOOKPZGBNZKRE-DYVFJYSZSA-N
MW471.05 g/mol
LogP5.13
Rot. Bonds5

About (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 28954704) has the molecular formula C23H23ClN4OS2 and a molecular weight of 471.05 g/mol. Its IUPAC name is (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID28954704
Molecular FormulaC23H23ClN4OS2
Molecular Weight471.05 g/mol
Exact Mass470.10
IUPAC Name(7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(Cl)c2)C4)cs1
InChIInChI=1S/C23H23ClN4OS2/c1-13(19-11-30-14(2)27-19)28-12-26-22-21(23(28)29)18-7-6-17(9-20(18)31-22)25-10-15-4-3-5-16(24)8-15/h3-5,8,11-13,17,25H,6-7,9-10H2,1-2H3/t13-,17+/m1/s1
InChIKeyVUOOKPZGBNZKRE-DYVFJYSZSA-N
XLogP5.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.05
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-[(3-fluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45185742
7-[(2,3-difluorophenyl)methylamino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45251108
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
(7R)-7-(benzylamino)-3-[(6-methyl-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125170626
3-(2,3-dihydro-1H-inden-2-yl)-7-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45239591
(2S)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 39007444
7-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45246237
3-(naphthalen-1-ylmethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313619
7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204051
(7R)-3-(pyridin-4-ylmethyl)-7-[(3,4,5-trifluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25364965
(7S)-3-[(1-methylpyrazol-4-yl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29150676
7-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45249055

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 28954704) is (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(Cl)c2)C4)cs1.
What is the InChIKey of (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VUOOKPZGBNZKRE-DYVFJYSZSA-N. The full InChI is InChI=1S/C23H23ClN4OS2/c1-13(19-11-30-14(2)27-19)28-12-26-22-21(23(28)29)18-7-6-17(9-20(18)31-22)25-10-15-4-3-5-16(24)8-15/h3-5,8,11-13,17,25H,6-7,9-10H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 471.05 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(3-chlorophenyl)methylamino]-3-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28954704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).