methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate

C14H20N2O4S — CID 103424711

IUPACmethyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC2CCC(O)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C14H20N2O4S/c1-7(17)12-11(15)10(14(19)20-2)13(21-12)16-8-3-5-9(18)6-4-8/h8-9,16,18H,3-6,15H2,1-2H3
InChIKeySMVFPPMBYJTXHL-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.03
Rot. Bonds4

About methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate

methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate (PubChem CID 103424711) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate
PubChem CID103424711
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC2CCC(O)CC2)sc(C(C)=O)c1N
InChIInChI=1S/C14H20N2O4S/c1-7(17)12-11(15)10(14(19)20-2)13(21-12)16-8-3-5-9(18)6-4-8/h8-9,16,18H,3-6,15H2,1-2H3
InChIKeySMVFPPMBYJTXHL-UHFFFAOYSA-N
XLogP2.03
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-acetyl-4-amino-2-[(4-methylcyclohexyl)amino]thiophene-3-carboxylate
CID 103426561
dimethyl 3-amino-5-(cyclopentylamino)thiophene-2,4-dicarboxylate
CID 103423919
methyl 5-acetyl-4-amino-2-(dicyclopropylmethylamino)thiophene-3-carboxylate
CID 103508542
methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate
CID 103427566
ethyl 4-amino-5-carbamoyl-2-(cyclopropylamino)thiophene-3-carboxylate
CID 103423694
4-amino-2-[(4-hydroxycyclohexyl)amino]-5-propanoylthiophene-3-carboxamide
CID 103424714
3-amino-5-[(4-hydroxycyclohexyl)amino]-4-methoxythiophene-2-carboxamide
CID 103424749
methyl 4-amino-5-(cyclopropylcarbamoyl)-2-(methylamino)thiophene-3-carboxylate
CID 103424181
dimethyl 3-amino-5-[(2-methylcyclopropyl)amino]thiophene-2,4-dicarboxylate
CID 103526057
ethyl 3-amino-5-(cyclopropylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103423708
methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 103421580
1-[3-amino-4-methoxy-5-(piperidin-4-ylamino)thiophen-2-yl]ethanone
CID 103525555

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate (CID 103424711) is methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC2CCC(O)CC2)sc(C(C)=O)c1N.
What is the InChIKey of methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate?
The InChIKey is SMVFPPMBYJTXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-7(17)12-11(15)10(14(19)20-2)13(21-12)16-8-3-5-9(18)6-4-8/h8-9,16,18H,3-6,15H2,1-2H3.
What are the key properties of methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate?
methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-amino-2-[(4-hydroxycyclohexyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 103424711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).