methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate

C14H19N3O3S — CID 103424651

IUPACmethyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate
SMILESC=CCNC(=O)c1sc(NCC2CC2)c(C(=O)OC)c1N
InChIInChI=1S/C14H19N3O3S/c1-3-6-16-12(18)11-10(15)9(14(19)20-2)13(21-11)17-7-8-4-5-8/h3,8,17H,1,4-7,15H2,2H3,(H,16,18)
InChIKeyBWICRFVNBFWPOD-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.85
Rot. Bonds7

About methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate

methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate (PubChem CID 103424651) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate
PubChem CID103424651
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Namemethyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate
SMILESC=CCNC(=O)c1sc(NCC2CC2)c(C(=O)OC)c1N
InChIInChI=1S/C14H19N3O3S/c1-3-6-16-12(18)11-10(15)9(14(19)20-2)13(21-11)17-7-8-4-5-8/h3,8,17H,1,4-7,15H2,2H3,(H,16,18)
InChIKeyBWICRFVNBFWPOD-UHFFFAOYSA-N
XLogP1.85
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(cyclopropylmethylamino)-4-methoxy-N-prop-2-enylthiophene-2-carboxamide
CID 103424588
3-amino-5-(cyclopropylmethylamino)-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
CID 103424670
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate
CID 103510086
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
3-amino-5-(1-cyclopropylethylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide
CID 103427603
3-amino-4-cyclopropyl-5-(propan-2-ylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103423277
3-amino-4-cyano-5-(oxolan-3-ylmethylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103507187
ethyl 3-amino-4-carbamoyl-5-(cyclopropylmethylamino)thiophene-2-carboxylate
CID 103424622
methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
CID 103425212
methyl 4-amino-5-(cyclopropylcarbamoyl)-2-(2-methylpropylamino)thiophene-3-carboxylate
CID 103423779
3-amino-5-(cyclopropylamino)-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
CID 103423732

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate (CID 103424651) is methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate is C=CCNC(=O)c1sc(NCC2CC2)c(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is BWICRFVNBFWPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-6-16-12(18)11-10(15)9(14(19)20-2)13(21-11)17-7-8-4-5-8/h3,8,17H,1,4-7,15H2,2H3,(H,16,18).
What are the key properties of methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate?
methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.85, 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-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 103424651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).