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

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

(2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 40986564) has the molecular formula C22H29N3O2S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name	(2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID	40986564
Molecular Formula	C22H29N3O2S2
Molecular Weight	431.63 g/mol
Exact Mass	431.17
IUPAC Name	(2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILES	C=CCn1c(S[C@@H](C)C(=O)NC2CCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3
InChI	InChI=1S/C22H29N3O2S2/c1-4-11-25-21(27)18-16-10-9-13(2)12-17(16)29-20(18)24-22(25)28-14(3)19(26)23-15-7-5-6-8-15/h4,13-15H,1,5-12H2,2-3H3,(H,23,26)/t13-,14+/m1/s1
InChIKey	IFILDMWVEJEHDO-KGLIPLIRSA-N
XLogP	4.31
TPSA	63.99 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 40986564) is (2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)NC2CCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3.

What is the InChIKey of (2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?

The InChIKey is IFILDMWVEJEHDO-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H29N3O2S2/c1-4-11-25-21(27)18-16-10-9-13(2)12-17(16)29-20(18)24-22(25)28-14(3)19(26)23-15-7-5-6-8-15/h4,13-15H,1,5-12H2,2-3H3,(H,23,26)/t13-,14+/m1/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?

(2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 431.63 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 40986564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).