methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate

C13H22N2O4S2 — CID 103425454

IUPACmethyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate
SMILESCCCCCNc1sc(C(=O)OC)c(N)c1S(=O)(=O)CC
InChIInChI=1S/C13H22N2O4S2/c1-4-6-7-8-15-12-11(21(17,18)5-2)9(14)10(20-12)13(16)19-3/h15H,4-8,14H2,1-3H3
InChIKeyFJCZFAXKFBCQNA-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.51
Rot. Bonds8

About methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate

methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate (PubChem CID 103425454) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate
PubChem CID103425454
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Namemethyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate
SMILESCCCCCNc1sc(C(=O)OC)c(N)c1S(=O)(=O)CC
InChIInChI=1S/C13H22N2O4S2/c1-4-6-7-8-15-12-11(21(17,18)5-2)9(14)10(20-12)13(16)19-3/h15H,4-8,14H2,1-3H3
InChIKeyFJCZFAXKFBCQNA-UHFFFAOYSA-N
XLogP2.51
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425238
methyl 3-amino-4-ethylsulfonyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 103425877
methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510120
methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420099
3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103420091
methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420077
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
[3-amino-4-ethylsulfonyl-5-(propylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103423081
methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425198
1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103425192
ethyl 3-amino-4-cyclopropyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425371
1-[3-amino-5-(ethylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
CID 103424444

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate (CID 103425454) is methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate is CCCCCNc1sc(C(=O)OC)c(N)c1S(=O)(=O)CC.
What is the InChIKey of methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate?
The InChIKey is FJCZFAXKFBCQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-4-6-7-8-15-12-11(21(17,18)5-2)9(14)10(20-12)13(16)19-3/h15H,4-8,14H2,1-3H3.
What are the key properties of methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate?
methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103425454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).