2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H21N3O2S — CID 17459327

IUPAC2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(C)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIInChI=1S/C18H21N3O2S/c1-21(2)12-7-5-6-11(10-12)17(23)20-18-15(16(19)22)13-8-3-4-9-14(13)24-18/h5-7,10H,3-4,8-9H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyRKDQGJJIGIIYDY-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.04
Rot. Bonds4

About 2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17459327) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17459327
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(C)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1
InChIInChI=1S/C18H21N3O2S/c1-21(2)12-7-5-6-11(10-12)17(23)20-18-15(16(19)22)13-8-3-4-9-14(13)24-18/h5-7,10H,3-4,8-9H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyRKDQGJJIGIIYDY-UHFFFAOYSA-N
XLogP3.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325782
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4990020
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17335837
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1090049
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-[[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2119777

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17459327) is 2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN(C)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1.
What is the InChIKey of 2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RKDQGJJIGIIYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-21(2)12-7-5-6-11(10-12)17(23)20-18-15(16(19)22)13-8-3-4-9-14(13)24-18/h5-7,10H,3-4,8-9H2,1-2H3,(H2,19,22)(H,20,23).
What are the key properties of 2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17459327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).