2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C31H32ClN5O3S — CID 118270126

IUPAC2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1cccc3ccccc13)C2
InChIInChI=1S/C31H32ClN5O3S/c32-22-10-12-23(13-11-22)35-31(40)36-30-28(29(33)39)25-15-18-37(19-26(25)41-30)17-4-16-34-27(38)14-9-21-7-3-6-20-5-1-2-8-24(20)21/h1-3,5-8,10-13H,4,9,14-19H2,(H2,33,39)(H,34,38)(H2,35,36,40)
InChIKeySYBIQOODBOGULB-UHFFFAOYSA-N
MW590.15 g/mol
LogP5.79
Rot. Bonds10

About 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 118270126) has the molecular formula C31H32ClN5O3S and a molecular weight of 590.15 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID118270126
Molecular FormulaC31H32ClN5O3S
Molecular Weight590.15 g/mol
Exact Mass589.19
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1cccc3ccccc13)C2
InChIInChI=1S/C31H32ClN5O3S/c32-22-10-12-23(13-11-22)35-31(40)36-30-28(29(33)39)25-15-18-37(19-26(25)41-30)17-4-16-34-27(38)14-9-21-7-3-6-20-5-1-2-8-24(20)21/h1-3,5-8,10-13H,4,9,14-19H2,(H2,33,39)(H,34,38)(H2,35,36,40)
InChIKeySYBIQOODBOGULB-UHFFFAOYSA-N
XLogP5.79
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.15
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 118270126) is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1cccc3ccccc13)C2.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is SYBIQOODBOGULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O3S/c32-22-10-12-23(13-11-22)35-31(40)36-30-28(29(33)39)25-15-18-37(19-26(25)41-30)17-4-16-34-27(38)14-9-21-7-3-6-20-5-1-2-8-24(20)21/h1-3,5-8,10-13H,4,9,14-19H2,(H2,33,39)(H,34,38)(H2,35,36,40).
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 590.15 g/mol, XLogP of 5.79, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 118270126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).