2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C21H23N3O2S2 — CID 4505182

IUPAC2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(C)c1ccc(C=CC(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc1
InChIInChI=1S/C21H23N3O2S2/c1-12(2)14-9-6-13(7-10-14)8-11-17(25)23-21(27)24-20-18(19(22)26)15-4-3-5-16(15)28-20/h6-12H,3-5H2,1-2H3,(H2,22,26)(H2,23,24,25,27)
InChIKeyPDECCWAFPJXXHD-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.99
Rot. Bonds5

About 2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 4505182) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID4505182
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCC(C)c1ccc(C=CC(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc1
InChIInChI=1S/C21H23N3O2S2/c1-12(2)14-9-6-13(7-10-14)8-11-17(25)23-21(27)24-20-18(19(22)26)15-4-3-5-16(15)28-20/h6-12H,3-5H2,1-2H3,(H2,22,26)(H2,23,24,25,27)
InChIKeyPDECCWAFPJXXHD-UHFFFAOYSA-N
XLogP3.99
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17195673
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41358772
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6121994
ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4153160
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4993198
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17176198
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219786
6-ethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4182990
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6279358
propan-2-yl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6008706
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1290964

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 4505182) is 2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CC(C)c1ccc(C=CC(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc1.
What is the InChIKey of 2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is PDECCWAFPJXXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-12(2)14-9-6-13(7-10-14)8-11-17(25)23-21(27)24-20-18(19(22)26)15-4-3-5-16(15)28-20/h6-12H,3-5H2,1-2H3,(H2,22,26)(H2,23,24,25,27).
What are the key properties of 2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4505182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).