methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate

C16H16N2O4S2 — CID 7520995

IUPACmethyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)/C=C/c2cccs2)sc(C)c1C
InChIInChI=1S/C16H16N2O4S2/c1-9-10(2)24-15(13(9)14(20)18-16(21)22-3)17-12(19)7-6-11-5-4-8-23-11/h4-8H,1-3H3,(H,17,19)(H,18,20,21)/b7-6+
InChIKeyKSZRQACWPATZRD-VOTSOKGWSA-N
MW364.45 g/mol
LogP3.57
Rot. Bonds4

About methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate

methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate (PubChem CID 7520995) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
PubChem CID7520995
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Namemethyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)/C=C/c2cccs2)sc(C)c1C
InChIInChI=1S/C16H16N2O4S2/c1-9-10(2)24-15(13(9)14(20)18-16(21)22-3)17-12(19)7-6-11-5-4-8-23-11/h4-8H,1-3H3,(H,17,19)(H,18,20,21)/b7-6+
InChIKeyKSZRQACWPATZRD-VOTSOKGWSA-N
XLogP3.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate with MolForge

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Related Compounds

propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 844260
methyl N-[4,5-dimethyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carbonyl]carbamate
CID 41340119
ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 7521135
5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 1178231
N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 6245628
methyl 2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4520260
propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 2862870
ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 7521084
methyl N-[2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 41320822
ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 5220671
N-(2,3-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 868674
(Z)-N-(2,3-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2163432

Frequently Asked Questions

What is the IUPAC name of methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The IUPAC name of methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate (CID 7520995) is methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)/C=C/c2cccs2)sc(C)c1C.
What is the InChIKey of methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
The InChIKey is KSZRQACWPATZRD-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-9-10(2)24-15(13(9)14(20)18-16(21)22-3)17-12(19)7-6-11-5-4-8-23-11/h4-8H,1-3H3,(H,17,19)(H,18,20,21)/b7-6+.
What are the key properties of methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate?
methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7520995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).