ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate

C19H22N2O5S2 — CID 41086519

IUPACethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)CCCSc1ccc(OC)cc1
InChIInChI=1S/C19H22N2O5S2/c1-3-26-19(24)21-17(23)15-10-12-28-18(15)20-16(22)5-4-11-27-14-8-6-13(25-2)7-9-14/h6-10,12H,3-5,11H2,1-2H3,(H,20,22)(H,21,23,24)
InChIKeyKGPQPVWMTDISOH-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.15
Rot. Bonds9

About ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate

ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate (PubChem CID 41086519) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate
PubChem CID41086519
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Nameethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)CCCSc1ccc(OC)cc1
InChIInChI=1S/C19H22N2O5S2/c1-3-26-19(24)21-17(23)15-10-12-28-18(15)20-16(22)5-4-11-27-14-8-6-13(25-2)7-9-14/h6-10,12H,3-5,11H2,1-2H3,(H,20,22)(H,21,23,24)
InChIKeyKGPQPVWMTDISOH-UHFFFAOYSA-N
XLogP4.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-3-carbonyl]carbamate
CID 7546528
ethyl N-[2-[[2-(4-methoxyphenyl)acetyl]amino]thiophene-3-carbonyl]carbamate
CID 8719049
methyl N-[2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]thiophene-3-carbonyl]carbamate
CID 41320632
ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41086630
N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide
CID 41085896
ethyl N-[2-(3-phenylpropanoylamino)thiophene-3-carbonyl]carbamate
CID 7167179
ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41086479
N-(3-cyanothiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907694
ethyl N-[2-[(2,2-diphenylacetyl)amino]thiophene-3-carbonyl]carbamate
CID 7167159
ethyl N-[2-(4-methoxyphenyl)sulfanylethyl]carbamate
CID 170992735
methyl N-[2-(3-phenoxypropanoylamino)thiophene-3-carbonyl]carbamate
CID 7167057
ethyl N-[2-[(4-fluorobenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7167124

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate (CID 41086519) is ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(=O)CCCSc1ccc(OC)cc1.
What is the InChIKey of ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate?
The InChIKey is KGPQPVWMTDISOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-3-26-19(24)21-17(23)15-10-12-28-18(15)20-16(22)5-4-11-27-14-8-6-13(25-2)7-9-14/h6-10,12H,3-5,11H2,1-2H3,(H,20,22)(H,21,23,24).
What are the key properties of ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate?
ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate has a molecular weight of 422.53 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 41086519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).