2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C20H23N3O3S2 — CID 4504476

IUPAC2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)c1
InChIInChI=1S/C20H23N3O3S2/c1-3-11(2)26-13-7-4-6-12(10-13)18(25)22-20(27)23-19-16(17(21)24)14-8-5-9-15(14)28-19/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyQVUFTMUVKONVKG-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.64
Rot. Bonds6

About 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 4504476) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID4504476
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)c1
InChIInChI=1S/C20H23N3O3S2/c1-3-11(2)26-13-7-4-6-12(10-13)18(25)22-20(27)23-19-16(17(21)24)14-8-5-9-15(14)28-19/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyQVUFTMUVKONVKG-UHFFFAOYSA-N
XLogP3.64
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41242459
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1295315
2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2533931
2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3377803
ethyl 2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134627
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
2-[(2-phenylacetyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3362077
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 17150097
2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051958

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 4504476) is 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)c1.
What is the InChIKey of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is QVUFTMUVKONVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-3-11(2)26-13-7-4-6-12(10-13)18(25)22-20(27)23-19-16(17(21)24)14-8-5-9-15(14)28-19/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H2,21,24)(H2,22,23,25,27).
What are the key properties of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4504476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).