2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide

C22H28ClIN4O2S — CID 118307470

IUPAC2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESC[N+]1(CC2CCCC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C22H27ClN4O2S.HI/c1-27(12-14-4-2-3-5-14)11-10-17-18(13-27)30-21(19(17)20(24)28)26-22(29)25-16-8-6-15(23)7-9-16;/h6-9,14H,2-5,10-13H2,1H3,(H3-,24,25,26,28,29);1H
InChIKeyVLBNVMPBDFRKIC-UHFFFAOYSA-N
MW574.92 g/mol
LogP1.84
Rot. Bonds5

About 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide

2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 118307470) has the molecular formula C22H28ClIN4O2S and a molecular weight of 574.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
PubChem CID118307470
Molecular FormulaC22H28ClIN4O2S
Molecular Weight574.92 g/mol
Exact Mass574.07
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESC[N+]1(CC2CCCC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C22H27ClN4O2S.HI/c1-27(12-14-4-2-3-5-14)11-10-17-18(13-27)30-21(19(17)20(24)28)26-22(29)25-16-8-6-15(23)7-9-16;/h6-9,14H,2-5,10-13H2,1H3,(H3-,24,25,26,28,29);1H
InChIKeyVLBNVMPBDFRKIC-UHFFFAOYSA-N
XLogP1.84
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.92
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 118307470) is 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is C[N+]1(CC2CCCC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-].
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The InChIKey is VLBNVMPBDFRKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S.HI/c1-27(12-14-4-2-3-5-14)11-10-17-18(13-27)30-21(19(17)20(24)28)26-22(29)25-16-8-6-15(23)7-9-16;/h6-9,14H,2-5,10-13H2,1H3,(H3-,24,25,26,28,29);1H.
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide has a molecular weight of 574.92 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopentylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 118307470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).