[(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate

C18H17N3O4S — CID 175129560

About [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate

[(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate (PubChem CID 175129560) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate
• PubChem CID: 175129560
• Molecular Formula: C18H17N3O4S
• Molecular Weight: 371.42 g/mol
• Exact Mass: 371.09
• IUPAC Name: [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate
• SMILES: NC(=O)OC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(CO)cc1
• InChI: InChI=1S/C18H17N3O4S/c19-18(24)25-10-14(12-3-1-11(9-22)2-4-12)17(23)21-16-7-13-5-6-20-8-15(13)26-16/h1-8,14,22H,9-10H2,(H2,19,24)(H,21,23)/t14-/m1/s1
• InChIKey: CNMOLVCJAOMXGN-CQSZACIVSA-N
• XLogP: 2.61
• TPSA: 114.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.42
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate?

The IUPAC name of [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate (CID 175129560) is [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate.

What is the SMILES notation for [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate?

The canonical SMILES for [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate is NC(=O)OC[C@@H](C(=O)Nc1cc2ccncc2s1)c1ccc(CO)cc1.

What is the InChIKey of [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate?

The InChIKey is CNMOLVCJAOMXGN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17N3O4S/c19-18(24)25-10-14(12-3-1-11(9-22)2-4-12)17(23)21-16-7-13-5-6-20-8-15(13)26-16/h1-8,14,22H,9-10H2,(H2,19,24)(H,21,23)/t14-/m1/s1.

What are the key properties of [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate?

[(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate has a molecular weight of 371.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate is sourced from PubChem (CID 175129560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).