N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide

C19H21NO3S — CID 110787019

IUPACN-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)NCc2ccc3c(c2)CCCS3(=O)=O)c1
InChIInChI=1S/C19H21NO3S/c1-14-4-2-5-15(10-14)12-19(21)20-13-16-7-8-18-17(11-16)6-3-9-24(18,22)23/h2,4-5,7-8,10-11H,3,6,9,12-13H2,1H3,(H,20,21)
InChIKeyHHUSPMFWTRUQHR-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.57
Rot. Bonds4

About N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide

N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide (PubChem CID 110787019) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide
PubChem CID110787019
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)NCc2ccc3c(c2)CCCS3(=O)=O)c1
InChIInChI=1S/C19H21NO3S/c1-14-4-2-5-15(10-14)12-19(21)20-13-16-7-8-18-17(11-16)6-3-9-24(18,22)23/h2,4-5,7-8,10-11H,3,6,9,12-13H2,1H3,(H,20,21)
InChIKeyHHUSPMFWTRUQHR-UHFFFAOYSA-N
XLogP2.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110774306
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303
N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766710
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 116932296
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110774353
N-cyclohexyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774290
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(2-fluorophenyl)acetamide
CID 110774336
2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid
CID 115218041
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
2-(3-methylphenyl)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]acetamide
CID 112992263
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid
CID 115923659

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide?
The IUPAC name of N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide (CID 110787019) is N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide is Cc1cccc(CC(=O)NCc2ccc3c(c2)CCCS3(=O)=O)c1.
What is the InChIKey of N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide?
The InChIKey is HHUSPMFWTRUQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-4-2-5-15(10-14)12-19(21)20-13-16-7-8-18-17(11-16)6-3-9-24(18,22)23/h2,4-5,7-8,10-11H,3,6,9,12-13H2,1H3,(H,20,21).
What are the key properties of N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide?
N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide has a molecular weight of 343.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 110787019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).