N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide

C19H19N3O3S2 — CID 17353875

IUPACN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C19H19N3O3S2/c1-24-9-10-25-13-7-5-12(6-8-13)17(23)21-19(26)22-18-15(11-20)14-3-2-4-16(14)27-18/h5-8H,2-4,9-10H2,1H3,(H2,21,22,23,26)
InChIKeyKUQLAAGCWDBNGB-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.26
Rot. Bonds6

About N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide

N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17353875) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17353875
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1
InChIInChI=1S/C19H19N3O3S2/c1-24-9-10-25-13-7-5-12(6-8-13)17(23)21-19(26)22-18-15(11-20)14-3-2-4-16(14)27-18/h5-8H,2-4,9-10H2,1H3,(H2,21,22,23,26)
InChIKeyKUQLAAGCWDBNGB-UHFFFAOYSA-N
XLogP3.26
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-hexoxybenzamide
CID 4933944
4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 54791460
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
CID 4955468
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(dimethylsulfamoyl)benzamide
CID 2422538
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
CID 17109914
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4948865
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
CID 4778900
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26020277
ethyl 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4956866

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17353875) is N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1.
What is the InChIKey of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is KUQLAAGCWDBNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-24-9-10-25-13-7-5-12(6-8-13)17(23)21-19(26)22-18-15(11-20)14-3-2-4-16(14)27-18/h5-8H,2-4,9-10H2,1H3,(H2,21,22,23,26).
What are the key properties of N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 401.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17353875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).