2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

C21H21ClN4O5S — CID 11754770

About 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 11754770) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
• PubChem CID: 11754770
• Molecular Formula: C21H21ClN4O5S
• Molecular Weight: 476.94 g/mol
• Exact Mass: 476.09
• IUPAC Name: 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
• SMILES: O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NC(CO)CO
• InChI: InChI=1S/C21H21ClN4O5S/c22-17-7-12-6-14(25-20(12)32-17)19(30)24-15-5-11-3-1-2-4-16(11)26(21(15)31)8-18(29)23-13(9-27)10-28/h1-4,6-7,13,15,25,27-28H,5,8-10H2,(H,23,29)(H,24,30)
• InChIKey: QHFYTBUNXCPOFD-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 134.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?

The IUPAC name of 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (CID 11754770) is 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.

What is the SMILES notation for 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?

The canonical SMILES for 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NC(CO)CO.

What is the InChIKey of 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?

The InChIKey is QHFYTBUNXCPOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c22-17-7-12-6-14(25-20(12)32-17)19(30)24-15-5-11-3-1-2-4-16(11)26(21(15)31)8-18(29)23-13(9-27)10-28/h1-4,6-7,13,15,25,27-28H,5,8-10H2,(H,23,29)(H,24,30).

What are the key properties of 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide?

2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 476.94 g/mol, XLogP of 1.04, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 11754770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).