(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H19N3O4S2 — CID 136854148

IUPAC(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc([C@H]2SCC(=O)Nc3c2cnn3Cc2cccs2)cc(OC)c1O
InChIInChI=1S/C19H19N3O4S2/c1-25-14-6-11(7-15(26-2)17(14)24)18-13-8-20-22(9-12-4-3-5-27-12)19(13)21-16(23)10-28-18/h3-8,18,24H,9-10H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyCCTCBWYVIQJUNJ-GOSISDBHSA-N
MW417.51 g/mol
LogP3.49
Rot. Bonds5

About (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136854148) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136854148
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc([C@H]2SCC(=O)Nc3c2cnn3Cc2cccs2)cc(OC)c1O
InChIInChI=1S/C19H19N3O4S2/c1-25-14-6-11(7-15(26-2)17(14)24)18-13-8-20-22(9-12-4-3-5-27-12)19(13)21-16(23)10-28-18/h3-8,18,24H,9-10H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyCCTCBWYVIQJUNJ-GOSISDBHSA-N
XLogP3.49
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899558
(4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899580
4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634528
(4S)-4-phenyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899685
(4R)-4-(3-chloro-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899758
(4S)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899655
(4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136667213
4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135634206
2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid
CID 136899681
2-[2-[(4S)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid
CID 136899682
2-(3-ethoxy-4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-4-one
CID 3820114
1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632641

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136854148) is (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc([C@H]2SCC(=O)Nc3c2cnn3Cc2cccs2)cc(OC)c1O.
What is the InChIKey of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is CCTCBWYVIQJUNJ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-25-14-6-11(7-15(26-2)17(14)24)18-13-8-20-22(9-12-4-3-5-27-12)19(13)21-16(23)10-28-18/h3-8,18,24H,9-10H2,1-2H3,(H,21,23)/t18-/m1/s1.
What are the key properties of (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 417.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136854148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).