3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide

C20H17N5O4S — CID 87926948

IUPAC3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
SMILESN#CCNC(=O)C(Cc1csc2ccccc12)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N5O4S/c21-9-10-22-19(26)17(11-13-12-30-18-4-2-1-3-16(13)18)24-20(27)23-14-5-7-15(8-6-14)25(28)29/h1-8,12,17H,10-11H2,(H,22,26)(H2,23,24,27)
InChIKeyGAIWOBTXSBGNEN-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.18
Rot. Bonds7

About 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide

3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide (PubChem CID 87926948) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
PubChem CID87926948
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
SMILESN#CCNC(=O)C(Cc1csc2ccccc12)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N5O4S/c21-9-10-22-19(26)17(11-13-12-30-18-4-2-1-3-16(13)18)24-20(27)23-14-5-7-15(8-6-14)25(28)29/h1-8,12,17H,10-11H2,(H,22,26)(H2,23,24,27)
InChIKeyGAIWOBTXSBGNEN-UHFFFAOYSA-N
XLogP3.18
TPSA137.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
CID 87927479
methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 23018427
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
N-(cyanomethyl)-3-methylsulfanyl-2-[(4-nitrophenyl)carbamothioylamino]propanamide
CID 10473281
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 10072609
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 10343791
4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide
CID 87994140
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 89380990
1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
CID 112840095

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The IUPAC name of 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide (CID 87926948) is 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide is N#CCNC(=O)C(Cc1csc2ccccc12)NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide?
The InChIKey is GAIWOBTXSBGNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c21-9-10-22-19(26)17(11-13-12-30-18-4-2-1-3-16(13)18)24-20(27)23-14-5-7-15(8-6-14)25(28)29/h1-8,12,17H,10-11H2,(H,22,26)(H2,23,24,27).
What are the key properties of 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide?
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide has a molecular weight of 423.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide is sourced from PubChem (CID 87926948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).