1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one

C25H25N3O3S2 — CID 155263419

IUPAC1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one
SMILESCOc1cc2c(cc1-c1ccns1)-c1c(c(C(=O)C(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C25H25N3O3S2/c1-14(25(2,3)4)24(29)22-18-12-31-20-11-19(30-5)16(21-6-8-26-33-21)10-17(20)23(18)28(27-22)15-7-9-32-13-15/h6-11,13-14H,12H2,1-5H3
InChIKeyKMACTLGUCOEYHY-UHFFFAOYSA-N
MW479.63 g/mol
LogP6.49
Rot. Bonds5

About 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one

1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one (PubChem CID 155263419) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one.

Molecular Properties

Compound Name1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one
PubChem CID155263419
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one
SMILESCOc1cc2c(cc1-c1ccns1)-c1c(c(C(=O)C(C)C(C)(C)C)nn1-c1ccsc1)CO2
InChIInChI=1S/C25H25N3O3S2/c1-14(25(2,3)4)24(29)22-18-12-31-20-11-19(30-5)16(21-6-8-26-33-21)10-17(20)23(18)28(27-22)15-7-9-32-13-15/h6-11,13-14H,12H2,1-5H3
InChIKeyKMACTLGUCOEYHY-UHFFFAOYSA-N
XLogP6.49
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one with MolForge

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Related Compounds

N-tert-butyl-7-methoxy-N-methyl-8-pyrimidin-5-yl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056510
CID 174012635
CID 174012635
N-tert-butyl-8-(1-hydroxypropan-2-yloxy)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615219
N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 140808239
N-(2,2-dimethylpropyl)-7-methoxy-8-(1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056901
N-tert-butyl-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056434
N-(2,2-dimethylpropyl)-7-methoxy-8-(5-methyl-1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 155249982
[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615584
N-[(1S,3S)-3-hydroxycyclopentyl]-7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121368717
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 87056751
[2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615575
7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(triaminomethoxymethyl)oxetan-3-yl]-N-(triaminomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 123904598

Frequently Asked Questions

What is the IUPAC name of 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one?
The IUPAC name of 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one (CID 155263419) is 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one.
What is the SMILES notation for 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one?
The canonical SMILES for 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one is COc1cc2c(cc1-c1ccns1)-c1c(c(C(=O)C(C)C(C)(C)C)nn1-c1ccsc1)CO2.
What is the InChIKey of 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one?
The InChIKey is KMACTLGUCOEYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-14(25(2,3)4)24(29)22-18-12-31-20-11-19(30-5)16(21-6-8-26-33-21)10-17(20)23(18)28(27-22)15-7-9-32-13-15/h6-11,13-14H,12H2,1-5H3.
What are the key properties of 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one?
1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one has a molecular weight of 479.63 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one is sourced from PubChem (CID 155263419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).