2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C16H17NO7S — CID 40816265

IUPAC2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1c(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C16H17NO7S/c1-8-10-2-3-12(18)14(20)15(10)24-16(21)11(8)6-13(19)17-9-4-5-25(22,23)7-9/h2-3,9,18,20H,4-7H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyRSIHHODLQFZVEB-VIFPVBQESA-N
MW367.38 g/mol
LogP0.36
Rot. Bonds3

About 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 40816265) has the molecular formula C16H17NO7S and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID40816265
Molecular FormulaC16H17NO7S
Molecular Weight367.38 g/mol
Exact Mass367.07
IUPAC Name2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1c(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C16H17NO7S/c1-8-10-2-3-12(18)14(20)15(10)24-16(21)11(8)6-13(19)17-9-4-5-25(22,23)7-9/h2-3,9,18,20H,4-7H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyRSIHHODLQFZVEB-VIFPVBQESA-N
XLogP0.36
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 96556991
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 71754255
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 41062204
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 6237197
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 6237344
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6237690
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60508730
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 41025248
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 27023364
6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one
CID 29105398
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 40816265) is 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1c(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2c(O)c(O)ccc12.
What is the InChIKey of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is RSIHHODLQFZVEB-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17NO7S/c1-8-10-2-3-12(18)14(20)15(10)24-16(21)11(8)6-13(19)17-9-4-5-25(22,23)7-9/h2-3,9,18,20H,4-7H2,1H3,(H,17,19)/t9-/m0/s1.
What are the key properties of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 367.38 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 40816265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).