N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C22H29N3O4S — CID 2942998

IUPACN-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)CNCC(C)C)sc3c2CCC3)c(OC)c1
InChIInChI=1S/C22H29N3O4S/c1-13(2)11-23-12-19(26)25-22-20(15-6-5-7-18(15)30-22)21(27)24-16-9-8-14(28-3)10-17(16)29-4/h8-10,13,23H,5-7,11-12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyKRSJLYPWAJGBPQ-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.69
Rot. Bonds9

About N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 2942998) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID2942998
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)CNCC(C)C)sc3c2CCC3)c(OC)c1
InChIInChI=1S/C22H29N3O4S/c1-13(2)11-23-12-19(26)25-22-20(15-6-5-7-18(15)30-22)21(27)24-16-9-8-14(28-3)10-17(16)29-4/h8-10,13,23H,5-7,11-12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyKRSJLYPWAJGBPQ-UHFFFAOYSA-N
XLogP3.69
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 2942998) is N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)CNCC(C)C)sc3c2CCC3)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is KRSJLYPWAJGBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-13(2)11-23-12-19(26)25-22-20(15-6-5-7-18(15)30-22)21(27)24-16-9-8-14(28-3)10-17(16)29-4/h8-10,13,23H,5-7,11-12H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[2-(2-methylpropylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2942998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).