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

C19H21N3O5S2 — CID 2533931

IUPAC2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C19H21N3O5S2/c1-25-11-7-9(8-12(26-2)15(11)27-3)17(24)21-19(28)22-18-14(16(20)23)10-5-4-6-13(10)29-18/h7-8H,4-6H2,1-3H3,(H2,20,23)(H2,21,22,24,28)
InChIKeyUBCJAIQYRVJGHA-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.49
Rot. Bonds6

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

2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 2533931) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID2533931
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCOc1cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C19H21N3O5S2/c1-25-11-7-9(8-12(26-2)15(11)27-3)17(24)21-19(28)22-18-14(16(20)23)10-5-4-6-13(10)29-18/h7-8H,4-6H2,1-3H3,(H2,20,23)(H2,21,22,24,28)
InChIKeyUBCJAIQYRVJGHA-UHFFFAOYSA-N
XLogP2.49
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1159707
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-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17314595
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3377803
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-[(3-bromo-4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503423
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
(5R)-5-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7012950
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504476
2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17353192

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 2533931) is 2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is COc1cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC3)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is UBCJAIQYRVJGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-25-11-7-9(8-12(26-2)15(11)27-3)17(24)21-19(28)22-18-14(16(20)23)10-5-4-6-13(10)29-18/h7-8H,4-6H2,1-3H3,(H2,20,23)(H2,21,22,24,28).
What are the key properties of 2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2533931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).