2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene

C19H16BrNO5S2 — CID 175564414

IUPAC2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene
SMILESCOC(=O)c1ccc(N(c2ccc(-c3ccc(Br)cc3)s2)S(=O)O)c(OC)c1
InChIInChI=1S/C19H16BrNO5S2/c1-25-16-11-13(19(22)26-2)5-8-15(16)21(28(23)24)18-10-9-17(27-18)12-3-6-14(20)7-4-12/h3-11H,1-2H3,(H,23,24)
InChIKeyTXGIWQUHYSBOKL-UHFFFAOYSA-N
MW482.38 g/mol
LogP5.25
Rot. Bonds6

About 2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene

2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene (PubChem CID 175564414) has the molecular formula C19H16BrNO5S2 and a molecular weight of 482.38 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene
PubChem CID175564414
Molecular FormulaC19H16BrNO5S2
Molecular Weight482.38 g/mol
Exact Mass480.97
IUPAC Name2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene
SMILESCOC(=O)c1ccc(N(c2ccc(-c3ccc(Br)cc3)s2)S(=O)O)c(OC)c1
InChIInChI=1S/C19H16BrNO5S2/c1-25-16-11-13(19(22)26-2)5-8-15(16)21(28(23)24)18-10-9-17(27-18)12-3-6-14(20)7-4-12/h3-11H,1-2H3,(H,23,24)
InChIKeyTXGIWQUHYSBOKL-UHFFFAOYSA-N
XLogP5.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)thiophene
CID 175564455
2-chloro-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)-1,3-benzothiazole
CID 175564425
3-(4-cyclohexylphenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)pyridine
CID 175564302
4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid
CID 175564373
2-(4-fluorophenyl)-6-(2-methoxy-4-methoxycarbonyl-N-sulfinatoanilino)pyridine
CID 175564316
methyl 6-[5-(4-methoxyphenyl)thiophen-2-yl]naphthalene-2-carboxylate
CID 69360767
1-chloro-4-methoxycarbonyl-2-(4-methyl-N-sulfinoanilino)benzene
CID 175039731
methyl 4-(5-trimethylsilylthiophen-2-yl)benzoate
CID 46180144
ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate
CID 167475519
2-methoxy-5-methoxycarbonylbenzenesulfinic acid
CID 118966054
(2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate
CID 22831102
(4-bromoanilino) 3,4-dimethoxybenzoate
CID 12916142

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene?
The IUPAC name of 2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene (CID 175564414) is 2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene.
What is the SMILES notation for 2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene?
The canonical SMILES for 2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene is COC(=O)c1ccc(N(c2ccc(-c3ccc(Br)cc3)s2)S(=O)O)c(OC)c1.
What is the InChIKey of 2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene?
The InChIKey is TXGIWQUHYSBOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5S2/c1-25-16-11-13(19(22)26-2)5-8-15(16)21(28(23)24)18-10-9-17(27-18)12-3-6-14(20)7-4-12/h3-11H,1-2H3,(H,23,24).
What are the key properties of 2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene?
2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene has a molecular weight of 482.38 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene is sourced from PubChem (CID 175564414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).