2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide

C29H27N3O5S2 — CID 129203412

IUPAC2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide
SMILESCC1(S(=O)(=O)NC(=O)c2ccccc2-c2ccc3c(c2)OC[C@@H](Cc2ccc(-c4cncs4)cn2)[C@@H]3O)CC1
InChIInChI=1S/C29H27N3O5S2/c1-29(10-11-29)39(35,36)32-28(34)23-5-3-2-4-22(23)18-7-9-24-25(13-18)37-16-20(27(24)33)12-21-8-6-19(14-31-21)26-15-30-17-38-26/h2-9,13-15,17,20,27,33H,10-12,16H2,1H3,(H,32,34)/t20-,27+/m1/s1
InChIKeyXTLGGNSWKZHHMN-HRFSGMKKSA-N
MW561.69 g/mol
LogP4.77
Rot. Bonds7

About 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide

2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide (PubChem CID 129203412) has the molecular formula C29H27N3O5S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide
PubChem CID129203412
Molecular FormulaC29H27N3O5S2
Molecular Weight561.69 g/mol
Exact Mass561.14
IUPAC Name2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide
SMILESCC1(S(=O)(=O)NC(=O)c2ccccc2-c2ccc3c(c2)OC[C@@H](Cc2ccc(-c4cncs4)cn2)[C@@H]3O)CC1
InChIInChI=1S/C29H27N3O5S2/c1-29(10-11-29)39(35,36)32-28(34)23-5-3-2-4-22(23)18-7-9-24-25(13-18)37-16-20(27(24)33)12-21-8-6-19(14-31-21)26-15-30-17-38-26/h2-9,13-15,17,20,27,33H,10-12,16H2,1H3,(H,32,34)/t20-,27+/m1/s1
InChIKeyXTLGGNSWKZHHMN-HRFSGMKKSA-N
XLogP4.77
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide (CID 129203412) is 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide is CC1(S(=O)(=O)NC(=O)c2ccccc2-c2ccc3c(c2)OC[C@@H](Cc2ccc(-c4cncs4)cn2)[C@@H]3O)CC1.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
The InChIKey is XTLGGNSWKZHHMN-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H27N3O5S2/c1-29(10-11-29)39(35,36)32-28(34)23-5-3-2-4-22(23)18-7-9-24-25(13-18)37-16-20(27(24)33)12-21-8-6-19(14-31-21)26-15-30-17-38-26/h2-9,13-15,17,20,27,33H,10-12,16H2,1H3,(H,32,34)/t20-,27+/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide has a molecular weight of 561.69 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide is sourced from PubChem (CID 129203412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).