N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide

C26H25NO4S — CID 54690117

IUPACN-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide
SMILESCOc1ccc(CCc2ccc(NC(=O)C3=C(O)c4ccccc4SC3)cc2)c(OC)c1
InChIInChI=1S/C26H25NO4S/c1-30-20-14-11-18(23(15-20)31-2)10-7-17-8-12-19(13-9-17)27-26(29)22-16-32-24-6-4-3-5-21(24)25(22)28/h3-6,8-9,11-15,28H,7,10,16H2,1-2H3,(H,27,29)
InChIKeyCVXAPHVXNULLOJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.50
Rot. Bonds7

About N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide

N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide (PubChem CID 54690117) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide
PubChem CID54690117
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC NameN-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide
SMILESCOc1ccc(CCc2ccc(NC(=O)C3=C(O)c4ccccc4SC3)cc2)c(OC)c1
InChIInChI=1S/C26H25NO4S/c1-30-20-14-11-18(23(15-20)31-2)10-7-17-8-12-19(13-9-17)27-26(29)22-16-32-24-6-4-3-5-21(24)25(22)28/h3-6,8-9,11-15,28H,7,10,16H2,1-2H3,(H,27,29)
InChIKeyCVXAPHVXNULLOJ-UHFFFAOYSA-N
XLogP5.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 6623288
4-[2-(2,4-dimethoxyphenyl)ethyl]aniline
CID 14256033
2-(2,4-dimethoxyphenyl)-N-(4-hydroxyphenyl)acetamide
CID 84554293
2-(2,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)acetamide
CID 9403807
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
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2-(2,4-dimethoxyphenyl)-N-[4-(methoxymethyl)phenyl]acetamide;ethane
CID 143433309
N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide
CID 54718559
1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxybenzene
CID 54567492
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
[2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 88580429
2,4-dimethoxy-N-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]benzamide
CID 46290657
2-[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]phenyl]-N-propan-2-ylacetamide
CID 55610566

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide?
The IUPAC name of N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide (CID 54690117) is N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide.
What is the SMILES notation for N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide?
The canonical SMILES for N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide is COc1ccc(CCc2ccc(NC(=O)C3=C(O)c4ccccc4SC3)cc2)c(OC)c1.
What is the InChIKey of N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide?
The InChIKey is CVXAPHVXNULLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-30-20-14-11-18(23(15-20)31-2)10-7-17-8-12-19(13-9-17)27-26(29)22-16-32-24-6-4-3-5-21(24)25(22)28/h3-6,8-9,11-15,28H,7,10,16H2,1-2H3,(H,27,29).
What are the key properties of N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide?
N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide is sourced from PubChem (CID 54690117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).