ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate

C13H20N4O3S — CID 103508099

IUPACethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC2CCN(C)C2)c(C(N)=O)c1N
InChIInChI=1S/C13H20N4O3S/c1-3-20-13(19)10-9(14)8(11(15)18)12(21-10)16-7-4-5-17(2)6-7/h7,16H,3-6,14H2,1-2H3,(H2,15,18)
InChIKeyNVVCNBKLYVMCFU-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.72
Rot. Bonds5

About ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate

ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate (PubChem CID 103508099) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate
PubChem CID103508099
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Nameethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC2CCN(C)C2)c(C(N)=O)c1N
InChIInChI=1S/C13H20N4O3S/c1-3-20-13(19)10-9(14)8(11(15)18)12(21-10)16-7-4-5-17(2)6-7/h7,16H,3-6,14H2,1-2H3,(H2,15,18)
InChIKeyNVVCNBKLYVMCFU-UHFFFAOYSA-N
XLogP0.72
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)amino]thiophene-3-carboxylate
CID 103508027
ethyl 3-amino-4-carbamoyl-5-(cyclopropylmethylamino)thiophene-2-carboxylate
CID 103424622
ethyl 4-amino-5-carbamoyl-2-(cyclopropylamino)thiophene-3-carboxylate
CID 103423694
ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103423708
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
4-amino-2-(cycloheptylamino)-5-propanoylthiophene-3-carboxamide
CID 103427111
3-amino-5-(cyclopentylamino)-2-N-propylthiophene-2,4-dicarboxamide
CID 103423956
ethyl 3-amino-4-carbamoyl-5-(3-methylpiperidin-1-yl)thiophene-2-carboxylate
CID 103419510
ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
CID 103425254
3-amino-5-(cyclopentylamino)thiophene-2,4-dicarboxamide
CID 103423923
3-amino-4-methoxy-5-[(1-methylpiperidin-4-yl)amino]thiophene-2-carboxamide
CID 103427445
4-amino-2-[(4-hydroxycyclohexyl)amino]-5-propanoylthiophene-3-carboxamide
CID 103424714

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate (CID 103508099) is ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC2CCN(C)C2)c(C(N)=O)c1N.
What is the InChIKey of ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate?
The InChIKey is NVVCNBKLYVMCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-20-13(19)10-9(14)8(11(15)18)12(21-10)16-7-4-5-17(2)6-7/h7,16H,3-6,14H2,1-2H3,(H2,15,18).
What are the key properties of ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate?
ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate has a molecular weight of 312.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-carbamoyl-5-[(1-methylpyrrolidin-3-yl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 103508099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).