8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one

C21H26N2O4S — CID 146078620

IUPAC8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCCN(C4CCSCC4)CC3)c(=O)oc12
InChIInChI=1S/C21H26N2O4S/c1-26-18-5-2-4-15-14-17(21(25)27-19(15)18)20(24)23-9-3-8-22(10-11-23)16-6-12-28-13-7-16/h2,4-5,14,16H,3,6-13H2,1H3
InChIKeyJCWLDQVUUFWCJP-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.85
Rot. Bonds3

About 8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one

8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one (PubChem CID 146078620) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
PubChem CID146078620
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCCN(C4CCSCC4)CC3)c(=O)oc12
InChIInChI=1S/C21H26N2O4S/c1-26-18-5-2-4-15-14-17(21(25)27-19(15)18)20(24)23-9-3-8-22(10-11-23)16-6-12-28-13-7-16/h2,4-5,14,16H,3,6-13H2,1H3
InChIKeyJCWLDQVUUFWCJP-UHFFFAOYSA-N
XLogP2.85
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.85
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

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CID 2443516
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CID 6471057
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3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one
CID 72720367
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 99987932
8-methoxy-3-(1-oxa-4-thia-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one
CID 90510684
3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 1070822
3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
CID 3137792
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one?
The IUPAC name of 8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one (CID 146078620) is 8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one.
What is the SMILES notation for 8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one?
The canonical SMILES for 8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one is COc1cccc2cc(C(=O)N3CCCN(C4CCSCC4)CC3)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one?
The InChIKey is JCWLDQVUUFWCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-26-18-5-2-4-15-14-17(21(25)27-19(15)18)20(24)23-9-3-8-22(10-11-23)16-6-12-28-13-7-16/h2,4-5,14,16H,3,6-13H2,1H3.
What are the key properties of 8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one?
8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one has a molecular weight of 402.52 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one is sourced from PubChem (CID 146078620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).