8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one

C22H21NO4S — CID 72720367

IUPAC8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCSC(c4ccccc4)CC3)c(=O)oc12
InChIInChI=1S/C22H21NO4S/c1-26-18-9-5-8-16-14-17(22(25)27-20(16)18)21(24)23-11-10-19(28-13-12-23)15-6-3-2-4-7-15/h2-9,14,19H,10-13H2,1H3
InChIKeyQPFGNUIJAMVVQN-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.12
Rot. Bonds3

About 8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one

8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one (PubChem CID 72720367) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one
PubChem CID72720367
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCSC(c4ccccc4)CC3)c(=O)oc12
InChIInChI=1S/C22H21NO4S/c1-26-18-9-5-8-16-14-17(22(25)27-20(16)18)21(24)23-11-10-19(28-13-12-23)15-6-3-2-4-7-15/h2-9,14,19H,10-13H2,1H3
InChIKeyQPFGNUIJAMVVQN-UHFFFAOYSA-N
XLogP4.12
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
1-(8-methoxy-2-oxochromene-3-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 26462498
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
8-methoxy-3-(1-oxa-4-thia-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one
CID 90510684
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 146078620
8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
CID 32903287
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
8-methoxy-3-(4-pyridazin-3-yloxypiperidine-1-carbonyl)chromen-2-one
CID 71799381
(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903831

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one?
The IUPAC name of 8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one (CID 72720367) is 8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one.
What is the SMILES notation for 8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one?
The canonical SMILES for 8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one is COc1cccc2cc(C(=O)N3CCSC(c4ccccc4)CC3)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one?
The InChIKey is QPFGNUIJAMVVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-26-18-9-5-8-16-14-17(22(25)27-20(16)18)21(24)23-11-10-19(28-13-12-23)15-6-3-2-4-7-15/h2-9,14,19H,10-13H2,1H3.
What are the key properties of 8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one?
8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one has a molecular weight of 395.48 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one is sourced from PubChem (CID 72720367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).