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

C23H21N3O2S2 — CID 2115824

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

(2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 2115824) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 2115824
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: (2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: C[C@@H](Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C23H21N3O2S2/c1-13(20(27)24-16-11-10-14-6-2-3-7-15(14)12-16)29-23-25-21(28)19-17-8-4-5-9-18(17)30-22(19)26-23/h2-3,6-7,10-13H,4-5,8-9H2,1H3,(H,24,27)(H,25,26,28)/t13-/m1/s1
• InChIKey: NMHPJAHBQDMEGM-CYBMUJFWSA-N
• XLogP: 5.14
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 2115824) is (2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for (2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is C[C@@H](Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is NMHPJAHBQDMEGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-13(20(27)24-16-11-10-14-6-2-3-7-15(14)12-16)29-23-25-21(28)19-17-8-4-5-9-18(17)30-22(19)26-23/h2-3,6-7,10-13H,4-5,8-9H2,1H3,(H,24,27)(H,25,26,28)/t13-/m1/s1.

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

(2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 435.57 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 2115824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).