4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one

C18H16ClNO3S — CID 9297672

IUPAC4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
SMILESC=CCN(Cc1ccc(Cl)s1)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H16ClNO3S/c1-2-7-20(11-14-4-6-17(19)24-14)10-12-8-18(22)23-16-9-13(21)3-5-15(12)16/h2-6,8-9,21H,1,7,10-11H2
InChIKeyGEBMPRCIRRVZLT-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.40
Rot. Bonds6

About 4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one

4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one (PubChem CID 9297672) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
PubChem CID9297672
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one
SMILESC=CCN(Cc1ccc(Cl)s1)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H16ClNO3S/c1-2-7-20(11-14-4-6-17(19)24-14)10-12-8-18(22)23-16-9-13(21)3-5-15(12)16/h2-6,8-9,21H,1,7,10-11H2
InChIKeyGEBMPRCIRRVZLT-UHFFFAOYSA-N
XLogP4.40
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one (CID 9297672) is 4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one is C=CCN(Cc1ccc(Cl)s1)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one?
The InChIKey is GEBMPRCIRRVZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-2-7-20(11-14-4-6-17(19)24-14)10-12-8-18(22)23-16-9-13(21)3-5-15(12)16/h2-6,8-9,21H,1,7,10-11H2.
What are the key properties of 4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one?
4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one has a molecular weight of 361.85 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 9297672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).