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

C19H21N3O3S2 — CID 7804223

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

(2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 7804223) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
• PubChem CID: 7804223
• Molecular Formula: C19H21N3O3S2
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.10
• IUPAC Name: (2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
• SMILES: C[C@@H]1CCc2c(sc3nc(S[C@@H](C)C(N)=O)n(Cc4ccco4)c(=O)c23)C1
• InChI: InChI=1S/C19H21N3O3S2/c1-10-5-6-13-14(8-10)27-17-15(13)18(24)22(9-12-4-3-7-25-12)19(21-17)26-11(2)16(20)23/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H2,20,23)/t10-,11+/m1/s1
• InChIKey: FCWFZCJEOJLQDU-MNOVXSKESA-N
• XLogP: 3.19
• TPSA: 91.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 7804223) is (2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is C[C@@H]1CCc2c(sc3nc(S[C@@H](C)C(N)=O)n(Cc4ccco4)c(=O)c23)C1.

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

The InChIKey is FCWFZCJEOJLQDU-MNOVXSKESA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-10-5-6-13-14(8-10)27-17-15(13)18(24)22(9-12-4-3-7-25-12)19(21-17)26-11(2)16(20)23/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H2,20,23)/t10-,11+/m1/s1.

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

(2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 403.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7804223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).