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

C17H19N3OS3 — CID 7983427

IUPAC(7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1csc(S[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)n1
InChIInChI=1S/C17H19N3OS3/c1-8-4-5-11-12(6-8)24-16-13(11)15(21)19-14(20-16)10(3)23-17-18-9(2)7-22-17/h7-8,10H,4-6H2,1-3H3,(H,19,20,21)/t8-,10+/m1/s1
InChIKeyXVPOSXZATLWSGY-SCZZXKLOSA-N
MW377.56 g/mol
LogP4.73
Rot. Bonds3

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

(7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7983427) has the molecular formula C17H19N3OS3 and a molecular weight of 377.56 g/mol. Its IUPAC name is (7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7983427
Molecular FormulaC17H19N3OS3
Molecular Weight377.56 g/mol
Exact Mass377.07
IUPAC Name(7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1csc(S[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)n1
InChIInChI=1S/C17H19N3OS3/c1-8-4-5-11-12(6-8)24-16-13(11)15(21)19-14(20-16)10(3)23-17-18-9(2)7-22-17/h7-8,10H,4-6H2,1-3H3,(H,19,20,21)/t8-,10+/m1/s1
InChIKeyXVPOSXZATLWSGY-SCZZXKLOSA-N
XLogP4.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(7R)-7-methyl-2-[(1R)-1-pyrimidin-2-ylsulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7932829
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
(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
(7S)-7-methyl-2-[(1S)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7587868
(7R)-7-methyl-2-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7766869
7-methyl-2-[1-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 136706570
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
2-[1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24630211
(7R)-7-methyl-2-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7956359
2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24687614
4,5,6-trimethyl-2-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]sulfanylpyridine-3-carbonitrile
CID 30825393
2-[1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24522124

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7983427) is (7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1csc(S[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)n1.
What is the InChIKey of (7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XVPOSXZATLWSGY-SCZZXKLOSA-N. The full InChI is InChI=1S/C17H19N3OS3/c1-8-4-5-11-12(6-8)24-16-13(11)15(21)19-14(20-16)10(3)23-17-18-9(2)7-22-17/h7-8,10H,4-6H2,1-3H3,(H,19,20,21)/t8-,10+/m1/s1.
What are the key properties of (7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 377.56 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-2-[(1S)-1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7983427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).