methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate

C14H21N3O3S — CID 103425212

IUPACmethyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
SMILESCCCCNc1sc(C(=O)NC2CC2)c(N)c1C(=O)OC
InChIInChI=1S/C14H21N3O3S/c1-3-4-7-16-13-9(14(19)20-2)10(15)11(21-13)12(18)17-8-5-6-8/h8,16H,3-7,15H2,1-2H3,(H,17,18)
InChIKeyFHCIPYTXDKYCBF-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.22
Rot. Bonds7

About methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate

methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate (PubChem CID 103425212) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
PubChem CID103425212
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Namemethyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
SMILESCCCCNc1sc(C(=O)NC2CC2)c(N)c1C(=O)OC
InChIInChI=1S/C14H21N3O3S/c1-3-4-7-16-13-9(14(19)20-2)10(15)11(21-13)12(18)17-8-5-6-8/h8,16H,3-7,15H2,1-2H3,(H,17,18)
InChIKeyFHCIPYTXDKYCBF-UHFFFAOYSA-N
XLogP2.22
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-5-(cyclopropylcarbamoyl)-2-(propylamino)thiophene-3-carboxylate
CID 103423052
methyl 4-amino-5-(cyclopropylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
CID 103423779
methyl 4-amino-5-(cyclopropylcarbamoyl)-2-(methylamino)thiophene-3-carboxylate
CID 103424181
3-amino-2-N-cyclopropyl-5-(propylamino)thiophene-2,4-dicarboxamide
CID 103423057
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420099
3-amino-N-cyclopropyl-4-propan-2-yloxy-5-(propylamino)thiophene-2-carboxamide
CID 103423115
ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
CID 103425254
methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420077
methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425238
methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
CID 103423447

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate (CID 103425212) is methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate is CCCCNc1sc(C(=O)NC2CC2)c(N)c1C(=O)OC.
What is the InChIKey of methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is FHCIPYTXDKYCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-4-7-16-13-9(14(19)20-2)10(15)11(21-13)12(18)17-8-5-6-8/h8,16H,3-7,15H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate?
methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 103425212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).