methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate

C16H16ClNO4S — CID 171788018

IUPACmethyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1c(OC)c(Cl)cc2c1OCCN2Cc1ccsc1
InChIInChI=1S/C16H16ClNO4S/c1-20-14-11(17)7-12-15(13(14)16(19)21-2)22-5-4-18(12)8-10-3-6-23-9-10/h3,6-7,9H,4-5,8H2,1-2H3
InChIKeyGCBVQRHJFZAQBX-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.60
Rot. Bonds4

About methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate

methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate (PubChem CID 171788018) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
PubChem CID171788018
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Namemethyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1c(OC)c(Cl)cc2c1OCCN2Cc1ccsc1
InChIInChI=1S/C16H16ClNO4S/c1-20-14-11(17)7-12-15(13(14)16(19)21-2)22-5-4-18(12)8-10-3-6-23-9-10/h3,6-7,9H,4-5,8H2,1-2H3
InChIKeyGCBVQRHJFZAQBX-UHFFFAOYSA-N
XLogP3.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The IUPAC name of methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate (CID 171788018) is methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate is COC(=O)c1c(OC)c(Cl)cc2c1OCCN2Cc1ccsc1.
What is the InChIKey of methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The InChIKey is GCBVQRHJFZAQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-20-14-11(17)7-12-15(13(14)16(19)21-2)22-5-4-18(12)8-10-3-6-23-9-10/h3,6-7,9H,4-5,8H2,1-2H3.
What are the key properties of methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate has a molecular weight of 353.83 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 171788018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).