4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one

C23H25NO5S — CID 42921625

IUPAC4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one
SMILESCOc1ccc(CN(Cc2cc(=O)oc3cc(C)ccc23)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H25NO5S/c1-16-3-8-21-18(12-23(25)29-22(21)11-16)14-24(19-9-10-30(26,27)15-19)13-17-4-6-20(28-2)7-5-17/h3-8,11-12,19H,9-10,13-15H2,1-2H3
InChIKeyNGDPFSCREFKIPI-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.30
Rot. Bonds6

About 4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one

4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one (PubChem CID 42921625) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one
PubChem CID42921625
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one
SMILESCOc1ccc(CN(Cc2cc(=O)oc3cc(C)ccc23)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H25NO5S/c1-16-3-8-21-18(12-23(25)29-22(21)11-16)14-24(19-9-10-30(26,27)15-19)13-17-4-6-20(28-2)7-5-17/h3-8,11-12,19H,9-10,13-15H2,1-2H3
InChIKeyNGDPFSCREFKIPI-UHFFFAOYSA-N
XLogP3.30
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one
CID 35032199
(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 35034403
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 42278877
N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 55831232
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 99866180
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
(3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 35035304
N-[(4-methoxyphenyl)methyl]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55446360
(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
CID 35032438
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one (CID 42921625) is 4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one is COc1ccc(CN(Cc2cc(=O)oc3cc(C)ccc23)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one?
The InChIKey is NGDPFSCREFKIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-16-3-8-21-18(12-23(25)29-22(21)11-16)14-24(19-9-10-30(26,27)15-19)13-17-4-6-20(28-2)7-5-17/h3-8,11-12,19H,9-10,13-15H2,1-2H3.
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one?
4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one has a molecular weight of 427.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 42921625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).