N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide

C22H21N3O3S — CID 2854375

IUPACN-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CCC3)cc1
InChIInChI=1S/C22H21N3O3S/c1-2-28-16-8-6-15(7-9-16)24-21(27)19-17-4-3-5-18(17)29-22(19)25-20(26)14-10-12-23-13-11-14/h6-13H,2-5H2,1H3,(H,24,27)(H,25,26)
InChIKeyJJSITLNGKKLWOP-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.54
Rot. Bonds6

About N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide

N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide (PubChem CID 2854375) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
PubChem CID2854375
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CCC3)cc1
InChIInChI=1S/C22H21N3O3S/c1-2-28-16-8-6-15(7-9-16)24-21(27)19-17-4-3-5-18(17)29-22(19)25-20(26)14-10-12-23-13-11-14/h6-13H,2-5H2,1H3,(H,24,27)(H,25,26)
InChIKeyJJSITLNGKKLWOP-UHFFFAOYSA-N
XLogP4.54
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1106417
2-[(4-ethoxybenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475029
N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1268019
N-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4689868
N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3779792
2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146655
2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5152603
2-[(4-ethoxybenzoyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146653
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
4-ethoxy-N-pyridin-4-ylbenzamide
CID 803153
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 991373
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18091095

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide (CID 2854375) is N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide is CCOc1ccc(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CCC3)cc1.
What is the InChIKey of N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide?
The InChIKey is JJSITLNGKKLWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-2-28-16-8-6-15(7-9-16)24-21(27)19-17-4-3-5-18(17)29-22(19)25-20(26)14-10-12-23-13-11-14/h6-13H,2-5H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide?
N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 2854375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).