2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C19H21N3O2S2 — CID 3407895

IUPAC2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1cccc(NC(=S)C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)c1
InChIInChI=1S/C19H21N3O2S2/c1-11-6-5-7-12(10-11)21-18(25)17(24)22-19-15(16(20)23)13-8-3-2-4-9-14(13)26-19/h5-7,10H,2-4,8-9H2,1H3,(H2,20,23)(H,21,25)(H,22,24)
InChIKeyPSHDFRUWHKXBHA-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.80
Rot. Bonds3

About 2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 3407895) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID3407895
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1cccc(NC(=S)C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)c1
InChIInChI=1S/C19H21N3O2S2/c1-11-6-5-7-12(10-11)21-18(25)17(24)22-19-15(16(20)23)13-8-3-2-4-9-14(13)26-19/h5-7,10H,2-4,8-9H2,1H3,(H2,20,23)(H,21,25)(H,22,24)
InChIKeyPSHDFRUWHKXBHA-UHFFFAOYSA-N
XLogP3.80
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4094523
2-[(3-methylphenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3962171
2-[[2-(2-methoxyanilino)-2-sulfanylideneacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3599937
N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3824895
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17459327
2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
(1S,6R)-6-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528429

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 3407895) is 2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is Cc1cccc(NC(=S)C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)c1.
What is the InChIKey of 2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is PSHDFRUWHKXBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-11-6-5-7-12(10-11)21-18(25)17(24)22-19-15(16(20)23)13-8-3-2-4-9-14(13)26-19/h5-7,10H,2-4,8-9H2,1H3,(H2,20,23)(H,21,25)(H,22,24).
What are the key properties of 2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3407895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).