N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide

About N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide

N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide (PubChem CID 134286225) has the molecular formula C31H32ClN5O3S and a molecular weight of 590.15 g/mol. Its IUPAC name is N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name	N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide
PubChem CID	134286225
Molecular Formula	C31H32ClN5O3S
Molecular Weight	590.15 g/mol
Exact Mass	589.19
IUPAC Name	N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide
SMILES	O=NCc1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1cccc3ccccc13)C2
InChI	InChI=1S/C31H32ClN5O3S/c32-23-10-12-24(13-11-23)35-31(39)36-30-27(19-34-40)26-15-18-37(20-28(26)41-30)17-4-16-33-29(38)14-9-22-7-3-6-21-5-1-2-8-25(21)22/h1-3,5-8,10-13H,4,9,14-20H2,(H,33,38)(H2,35,36,39)
InChIKey	WQHIHEUUNDISHQ-UHFFFAOYSA-N
XLogP	6.96
TPSA	102.90 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.15
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide?

The IUPAC name of N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide (CID 134286225) is N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide.

What is the SMILES notation for N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide?

The canonical SMILES for N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide is O=NCc1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1cccc3ccccc13)C2.

What is the InChIKey of N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide?

The InChIKey is WQHIHEUUNDISHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O3S/c32-23-10-12-24(13-11-23)35-31(39)36-30-27(19-34-40)26-15-18-37(20-28(26)41-30)17-4-16-33-29(38)14-9-22-7-3-6-21-5-1-2-8-25(21)22/h1-3,5-8,10-13H,4,9,14-20H2,(H,33,38)(H2,35,36,39).

What are the key properties of N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide?

N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide has a molecular weight of 590.15 g/mol, XLogP of 6.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(4-chlorophenyl)carbamoylamino]-3-(nitrosomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]propyl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 134286225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).