4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C14H10ClNO4S — CID 43242096

IUPAC4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(Cl)s2)c2ccccc2O1
InChIInChI=1S/C14H10ClNO4S/c15-12-6-5-11(21-12)13(17)16-7-10(14(18)19)20-9-4-2-1-3-8(9)16/h1-6,10H,7H2,(H,18,19)
InChIKeyHJUDJMCPRIPKCR-UHFFFAOYSA-N
MW323.76 g/mol
LogP2.89
Rot. Bonds2

About 4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 43242096) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is 4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID43242096
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(Cl)s2)c2ccccc2O1
InChIInChI=1S/C14H10ClNO4S/c15-12-6-5-11(21-12)13(17)16-7-10(14(18)19)20-9-4-2-1-3-8(9)16/h1-6,10H,7H2,(H,18,19)
InChIKeyHJUDJMCPRIPKCR-UHFFFAOYSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
(3S)-1-(5-chlorothiophene-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574015
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 63022161
4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 62686173
4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43211245
4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816
(2S)-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30069315
4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 61200134
(5-chlorothiophen-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388486
4-(4-chloro-1-benzothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42907369

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 43242096) is 4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2ccc(Cl)s2)c2ccccc2O1.
What is the InChIKey of 4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is HJUDJMCPRIPKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-12-6-5-11(21-12)13(17)16-7-10(14(18)19)20-9-4-2-1-3-8(9)16/h1-6,10H,7H2,(H,18,19).
What are the key properties of 4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 323.76 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 43242096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).