ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate

C15H21N3O3S — CID 658351

IUPACethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1
InChIInChI=1S/C15H21N3O3S/c1-3-21-15(20)13-12(11(14(16)19)9(2)22-13)18-10-7-5-4-6-8-17-10/h3-8H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyCWOLYEAWYFDDKD-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.72
Rot. Bonds4

About ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate

ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate (PubChem CID 658351) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate
PubChem CID658351
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1
InChIInChI=1S/C15H21N3O3S/c1-3-21-15(20)13-12(11(14(16)19)9(2)22-13)18-10-7-5-4-6-8-17-10/h3-8H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyCWOLYEAWYFDDKD-UHFFFAOYSA-N
XLogP2.72
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 878399
Ethyl 1,4-dihydro-2,5-dimethyl-4-oxothieno(2,3-d)pyrimidine-6-carboxylate
CID 336248
Ethyl 3-amino-4-(cyclohexylcarbamoyl)-5-methylthiophene-2-carboxylate
CID 767205
ethyl 5-methyl-4-oxo-1H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 135452113
Ethyl 3-cyclohexyl-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 914339
Ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 2881839
ethyl 5-methyl-4-oxo-2-[1-(pentylamino)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16273764
ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714962
Ethyl 2,5-dimethyl-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 135666247
ethyl 4-carbamoyl-5-methyl-3-[(2E)-pyrrolidin-2-ylideneamino]thiophene-2-carboxylate
CID 559273
ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 69070903
ethyl 2-(2-amino-2-oxoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 69078404

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate (CID 658351) is ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1.
What is the InChIKey of ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate?
The InChIKey is CWOLYEAWYFDDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-21-15(20)13-12(11(14(16)19)9(2)22-13)18-10-7-5-4-6-8-17-10/h3-8H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate?
ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-5-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 658351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).