ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate

C16H16N4O4S2 — CID 121467000

IUPACethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc2c(c1)NC(S)N2
InChIInChI=1S/C16H16N4O4S2/c1-2-24-16(23)20-13(22)9-5-6-26-14(9)19-12(21)8-3-4-10-11(7-8)18-15(25)17-10/h3-7,15,17-18,25H,2H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyJSRVZPVMFBYTCT-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.94
Rot. Bonds4

About ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate

ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate (PubChem CID 121467000) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate
PubChem CID121467000
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Nameethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc2c(c1)NC(S)N2
InChIInChI=1S/C16H16N4O4S2/c1-2-24-16(23)20-13(22)9-5-6-26-14(9)19-12(21)8-3-4-10-11(7-8)18-15(25)17-10/h3-7,15,17-18,25H,2H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyJSRVZPVMFBYTCT-UHFFFAOYSA-N
XLogP2.94
TPSA108.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-[(4-fluorobenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7167124
ethyl N-[2-(2,1,3-benzoxadiazole-5-carbonylamino)thiophene-3-carbonyl]carbamate
CID 121464988
ethyl N-[2-[(4-propan-2-ylsulfonylbenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 41148716
ethyl N-[2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7565713
ethyl N-[2-(pyrimidine-5-carbonylamino)thiophene-3-carbonyl]carbamate
CID 121464823
ethyl N-[2-[(2,4-dimethylbenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7192459
ethyl N-[2-[(2-cyclopropyl-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 121464997
propan-2-yl N-[4-[[3-(ethoxycarbonylcarbamoyl)thiophen-2-yl]carbamoyl]-2-pyridinyl]carbamate
CID 86582902
ethyl N-[2-[(2,2-diphenylacetyl)amino]thiophene-3-carbonyl]carbamate
CID 7167159
ethyl N-[2-[(5-bromothiophene-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 7167142
ethyl 2-[(3-chlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166979
ethyl N-[2-[(6-chloro-1-benzothiophene-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 121464946

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate (CID 121467000) is ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc2c(c1)NC(S)N2.
What is the InChIKey of ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate?
The InChIKey is JSRVZPVMFBYTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c1-2-24-16(23)20-13(22)9-5-6-26-14(9)19-12(21)8-3-4-10-11(7-8)18-15(25)17-10/h3-7,15,17-18,25H,2H2,1H3,(H,19,21)(H,20,22,23).
What are the key properties of ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate?
ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(2-sulfanyl-2,3-dihydro-1H-benzimidazole-5-carbonyl)amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121467000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).