N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C26H25ClFN3O4S — CID 98108953

About N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98108953) has the molecular formula C26H25ClFN3O4S and a molecular weight of 530.02 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98108953
• Molecular Formula: C26H25ClFN3O4S
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1
• InChI: InChI=1S/C26H25ClFN3O4S/c27-20-14-18(10-11-21(20)28)31(23(32)16-30-25(33)22-9-5-13-36-22)24(17-6-2-1-3-7-17)26(34)29-15-19-8-4-12-35-19/h1-3,5-7,9-11,13-14,19,24H,4,8,12,15-16H2,(H,29,34)(H,30,33)/t19-,24-/m1/s1
• InChIKey: OQGXXHRRHOLHBN-NTKDMRAZSA-N
• XLogP: 4.34
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 98108953) is N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1cccs1.

What is the InChIKey of N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is OQGXXHRRHOLHBN-NTKDMRAZSA-N. The full InChI is InChI=1S/C26H25ClFN3O4S/c27-20-14-18(10-11-21(20)28)31(23(32)16-30-25(33)22-9-5-13-36-22)24(17-6-2-1-3-7-17)26(34)29-15-19-8-4-12-35-19/h1-3,5-7,9-11,13-14,19,24H,4,8,12,15-16H2,(H,29,34)(H,30,33)/t19-,24-/m1/s1.

What are the key properties of N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 530.02 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-4-fluoro-N-[(1R)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98108953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).