N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H21N3O2S — CID 120604384

IUPACN-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESNCCNC(=O)c1ccccc1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H21N3O2S/c19-9-10-20-17(22)13-6-2-3-7-14(13)21-18(23)16-11-12-5-1-4-8-15(12)24-16/h2-3,6-7,11H,1,4-5,8-10,19H2,(H,20,22)(H,21,23)
InChIKeyDCPDIJUHFMNBDN-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.57
Rot. Bonds5

About N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 120604384) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID120604384
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESNCCNC(=O)c1ccccc1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H21N3O2S/c19-9-10-20-17(22)13-6-2-3-7-14(13)21-18(23)16-11-12-5-1-4-8-15(12)24-16/h2-3,6-7,11H,1,4-5,8-10,19H2,(H,20,22)(H,21,23)
InChIKeyDCPDIJUHFMNBDN-UHFFFAOYSA-N
XLogP2.57
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-aminoethylcarbamoyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 120603902
N-(2-carbamoylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47008398
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43185522
N-[2-(2-aminoethylcarbamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 120604023
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
2-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 9300987
N-[2-(2-aminoethylcarbamoyl)phenyl]-5-chlorothiophene-2-carboxamide
CID 107000040
N-[2-(ethylaminomethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119440726
N-[2-(2-methoxyethylcarbamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46515162
N-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7958260
N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 120604384) is N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is NCCNC(=O)c1ccccc1NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is DCPDIJUHFMNBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c19-9-10-20-17(22)13-6-2-3-7-14(13)21-18(23)16-11-12-5-1-4-8-15(12)24-16/h2-3,6-7,11H,1,4-5,8-10,19H2,(H,20,22)(H,21,23).
What are the key properties of N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 120604384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).