5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

C23H27ClN4O4S — CID 90719385

About 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 90719385) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 90719385
• Molecular Formula: C23H27ClN4O4S
• Molecular Weight: 491.01 g/mol
• Exact Mass: 490.14
• IUPAC Name: 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](NCC1CCC1)C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccc(Cl)s1
• InChI: InChI=1S/C23H27ClN4O4S/c24-20-9-8-19(33-20)23(31)26-13-18(25-12-15-2-1-3-15)22(30)27-16-4-6-17(7-5-16)28-10-11-32-14-21(28)29/h4-9,15,18,25H,1-3,10-14H2,(H,26,31)(H,27,30)/t18-/m1/s1
• InChIKey: QLPKIYKNKCMRMU-GOSISDBHSA-N
• XLogP: 2.89
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.01
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 90719385) is 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is O=C(NC[C@@H](NCC1CCC1)C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The InChIKey is QLPKIYKNKCMRMU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c24-20-9-8-19(33-20)23(31)26-13-18(25-12-15-2-1-3-15)22(30)27-16-4-6-17(7-5-16)28-10-11-32-14-21(28)29/h4-9,15,18,25H,1-3,10-14H2,(H,26,31)(H,27,30)/t18-/m1/s1.

What are the key properties of 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 491.01 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-(cyclobutylmethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 90719385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).