[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium

C17H22N3O3S+ — CID 8919101

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccco1
InChIInChI=1S/C17H21N3O3S/c1-10(12-6-4-8-23-12)19-9-14(21)20-17-15(16(18)22)11-5-2-3-7-13(11)24-17/h4,6,8,10,19H,2-3,5,7,9H2,1H3,(H2,18,22)(H,20,21)/p+1/t10-/m1/s1
InChIKeyQMTCSKHVIRTAPK-SNVBAGLBSA-O
MW348.45 g/mol
LogP1.58
Rot. Bonds6

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium (PubChem CID 8919101) has the molecular formula C17H22N3O3S+ and a molecular weight of 348.45 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
PubChem CID8919101
Molecular FormulaC17H22N3O3S+
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccco1
InChIInChI=1S/C17H21N3O3S/c1-10(12-6-4-8-23-12)19-9-14(21)20-17-15(16(18)22)11-5-2-3-7-13(11)24-17/h4,6,8,10,19H,2-3,5,7,9H2,1H3,(H2,18,22)(H,20,21)/p+1/t10-/m1/s1
InChIKeyQMTCSKHVIRTAPK-SNVBAGLBSA-O
XLogP1.58
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8696303
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370514
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9370506
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992150
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918378
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8919065
2-[[2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9131977
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 4189734
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8919655

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium (CID 8919101) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccco1.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?
The InChIKey is QMTCSKHVIRTAPK-SNVBAGLBSA-O. The full InChI is InChI=1S/C17H21N3O3S/c1-10(12-6-4-8-23-12)19-9-14(21)20-17-15(16(18)22)11-5-2-3-7-13(11)24-17/h4,6,8,10,19H,2-3,5,7,9H2,1H3,(H2,18,22)(H,20,21)/p+1/t10-/m1/s1.
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium has a molecular weight of 348.45 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium is sourced from PubChem (CID 8919101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).