(7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C29H38N4O2S — CID 92719519

IUPAC(7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C(C)(C)C)C5)CC2)c1C
InChIInChI=1S/C29H38N4O2S/c1-18-7-6-8-22(19(18)2)32-13-15-33(16-14-32)25(34)12-11-24-30-27(35)26-21-10-9-20(29(3,4)5)17-23(21)36-28(26)31-24/h6-8,20H,9-17H2,1-5H3,(H,30,31,35)/t20-/m0/s1
InChIKeyOBLSNCLCSWHQBG-FQEVSTJZSA-N
MW506.72 g/mol
LogP5.03
Rot. Bonds4

About (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 92719519) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID92719519
Molecular FormulaC29H38N4O2S
Molecular Weight506.72 g/mol
Exact Mass506.27
IUPAC Name(7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C(C)(C)C)C5)CC2)c1C
InChIInChI=1S/C29H38N4O2S/c1-18-7-6-8-22(19(18)2)32-13-15-33(16-14-32)25(34)12-11-24-30-27(35)26-21-10-9-20(29(3,4)5)17-23(21)36-28(26)31-24/h6-8,20H,9-17H2,1-5H3,(H,30,31,35)/t20-/m0/s1
InChIKeyOBLSNCLCSWHQBG-FQEVSTJZSA-N
XLogP5.03
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-tert-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46287847
7-tert-butyl-2-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 50763565
(7R)-7-tert-butyl-2-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92887807
2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20930393
(7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1456488
3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 92719547
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20930388
(7S)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92745998
N-(2-acetamidoethyl)-3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 20930521
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3-ethylphenyl)propanamide
CID 46287844
10-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2460364
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8582965

Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 92719519) is (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C(C)(C)C)C5)CC2)c1C.
What is the InChIKey of (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is OBLSNCLCSWHQBG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H38N4O2S/c1-18-7-6-8-22(19(18)2)32-13-15-33(16-14-32)25(34)12-11-24-30-27(35)26-21-10-9-20(29(3,4)5)17-23(21)36-28(26)31-24/h6-8,20H,9-17H2,1-5H3,(H,30,31,35)/t20-/m0/s1.
What are the key properties of (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 506.72 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92719519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).