[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium

C20H19ClN3O2S+ — CID 8891637

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium
SMILESNC(=O)c1ccsc1NC(=O)C[NH2+][C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2S/c21-15-8-6-14(7-9-15)18(13-4-2-1-3-5-13)23-12-17(25)24-20-16(19(22)26)10-11-27-20/h1-11,18,23H,12H2,(H2,22,26)(H,24,25)/p+1/t18-/m1/s1
InChIKeyOLCMQJZUPCJUQG-GOSISDBHSA-O
MW400.91 g/mol
LogP2.79
Rot. Bonds7

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium (PubChem CID 8891637) has the molecular formula C20H19ClN3O2S+ and a molecular weight of 400.91 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium
PubChem CID8891637
Molecular FormulaC20H19ClN3O2S+
Molecular Weight400.91 g/mol
Exact Mass400.09
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium
SMILESNC(=O)c1ccsc1NC(=O)C[NH2+][C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2S/c21-15-8-6-14(7-9-15)18(13-4-2-1-3-5-13)23-12-17(25)24-20-16(19(22)26)10-11-27-20/h1-11,18,23H,12H2,(H2,22,26)(H,24,25)/p+1/t18-/m1/s1
InChIKeyOLCMQJZUPCJUQG-GOSISDBHSA-O
XLogP2.79
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9263577
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052172
benzhydryl-[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]azanium
CID 9445948
2-[(2-chloro-2-phenylacetyl)amino]thiophene-3-carboxamide
CID 43470594
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397868
2-[[2-[benzhydryl(methyl)amino]acetyl]amino]thiophene-3-carboxamide
CID 8730419
2-[[2-(2-aminophenyl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 43249185
2-[(2-aminoacetyl)amino]thiophene-3-carboxamide
CID 60641622
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248820
2-[(2-phenoxyacetyl)amino]thiophene-3-carboxamide
CID 1246150
2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxamide
CID 80550057
2-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]thiophene-3-carboxamide
CID 4787365

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium (CID 8891637) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium is NC(=O)c1ccsc1NC(=O)C[NH2+][C@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium?
The InChIKey is OLCMQJZUPCJUQG-GOSISDBHSA-O. The full InChI is InChI=1S/C20H18ClN3O2S/c21-15-8-6-14(7-9-15)18(13-4-2-1-3-5-13)23-12-17(25)24-20-16(19(22)26)10-11-27-20/h1-11,18,23H,12H2,(H2,22,26)(H,24,25)/p+1/t18-/m1/s1.
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium has a molecular weight of 400.91 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-chlorophenyl)-phenylmethyl]azanium is sourced from PubChem (CID 8891637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).