(2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C23H31N3O2S2 — CID 41099472

IUPAC(2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)NC1CCCC1
InChIInChI=1S/C23H31N3O2S2/c1-14(20(27)24-15-8-2-3-9-15)29-23-25-21-19(17-12-6-7-13-18(17)30-21)22(28)26(23)16-10-4-5-11-16/h14-16H,2-13H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeyKUMUBMVIIDGYAL-CQSZACIVSA-N
MW445.65 g/mol
LogP4.99
Rot. Bonds5

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

(2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 41099472) has the molecular formula C23H31N3O2S2 and a molecular weight of 445.65 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID41099472
Molecular FormulaC23H31N3O2S2
Molecular Weight445.65 g/mol
Exact Mass445.19
IUPAC Name(2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)NC1CCCC1
InChIInChI=1S/C23H31N3O2S2/c1-14(20(27)24-15-8-2-3-9-15)29-23-25-21-19(17-12-6-7-13-18(17)30-21)22(28)26(23)16-10-4-5-11-16/h14-16H,2-13H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeyKUMUBMVIIDGYAL-CQSZACIVSA-N
XLogP4.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(2S)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 124814781
(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-(2-cyanophenyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 42973106
(2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 41117204
(2R)-N-cyclopropyl-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 7168840
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2665921
(2R)-N-cyclopentyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7240595
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 4571002
3-cyclopentyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2555614
N-(cyclopropylcarbamoyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24558174
N-cyclohexyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 42902384

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 41099472) is (2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is C[C@@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)NC1CCCC1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is KUMUBMVIIDGYAL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H31N3O2S2/c1-14(20(27)24-15-8-2-3-9-15)29-23-25-21-19(17-12-6-7-13-18(17)30-21)22(28)26(23)16-10-4-5-11-16/h14-16H,2-13H2,1H3,(H,24,27)/t14-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
(2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 445.65 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 41099472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).