2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

C22H22ClN3O5S — CID 58816548

About 2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 58816548) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
• PubChem CID: 58816548
• Molecular Formula: C22H22ClN3O5S
• Molecular Weight: 475.95 g/mol
• Exact Mass: 475.10
• IUPAC Name: 2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
• SMILES: O=C(CC1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCC(O)CO
• InChI: InChI=1S/C22H22ClN3O5S/c23-18-7-12-6-17(26-22(12)32-18)21(31)25-16-5-11-3-1-2-4-14(11)15(20(16)30)8-19(29)24-9-13(28)10-27/h1-4,6-7,13,15-16,26-28H,5,8-10H2,(H,24,29)(H,25,31)
• InChIKey: MSIOJESMQDGLOB-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 131.52 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	475.95
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (CID 58816548) is 2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide.

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

The canonical SMILES for 2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is O=C(CC1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCC(O)CO.

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

The InChIKey is MSIOJESMQDGLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c23-18-7-12-6-17(26-22(12)32-18)21(31)25-16-5-11-3-1-2-4-14(11)15(20(16)30)8-19(29)24-9-13(28)10-27/h1-4,6-7,13,15-16,26-28H,5,8-10H2,(H,24,29)(H,25,31).

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

2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide has a molecular weight of 475.95 g/mol, XLogP of 1.75, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3-oxo-2,4-dihydro-1H-naphthalen-2-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 58816548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).