CID 174012635

C26H24B3N5O3S — CID 174012635

IUPAC—
SMILES[B]C([B])([B])N(C(=O)c1nn(-c2ccsc2)c2c1COc1cc(OC)c(-c3ccn(C)n3)cc1-2)C1CCCC1
InChIInChI=1S/C26H24B3N5O3S/c1-32-9-7-20(30-32)17-11-18-22(12-21(17)36-2)37-13-19-23(31-34(24(18)19)16-8-10-38-14-16)25(35)33(26(27,28)29)15-5-3-4-6-15/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyXHRMNDDHXRFBDO-UHFFFAOYSA-N
MW519.01 g/mol
LogP3.40
Rot. Bonds6

About CID 174012635

CID 174012635 (PubChem CID 174012635) has the molecular formula C26H24B3N5O3S and a molecular weight of 519.01 g/mol.

Molecular Properties

Compound NameCID 174012635
PubChem CID174012635
Molecular FormulaC26H24B3N5O3S
Molecular Weight519.01 g/mol
Exact Mass519.19
IUPAC Name—
SMILES[B]C([B])([B])N(C(=O)c1nn(-c2ccsc2)c2c1COc1cc(OC)c(-c3ccn(C)n3)cc1-2)C1CCCC1
InChIInChI=1S/C26H24B3N5O3S/c1-32-9-7-20(30-32)17-11-18-22(12-21(17)36-2)37-13-19-23(31-34(24(18)19)16-8-10-38-14-16)25(35)33(26(27,28)29)15-5-3-4-6-15/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyXHRMNDDHXRFBDO-UHFFFAOYSA-N
XLogP3.40
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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
7-methoxy-N-(3-methylazetidin-3-yl)-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-(trideuteriomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121363453
[(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
(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
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
7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-[3-(trideuteriomethoxymethyl)oxetan-3-yl]-N-(trideuteriomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121368658
[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
N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615276
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
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
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
N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 140808239

Frequently Asked Questions

What is the IUPAC name of CID 174012635?
The IUPAC name of CID 174012635 (CID 174012635) is not available.
What is the SMILES notation for CID 174012635?
The canonical SMILES for CID 174012635 is [B]C([B])([B])N(C(=O)c1nn(-c2ccsc2)c2c1COc1cc(OC)c(-c3ccn(C)n3)cc1-2)C1CCCC1.
What is the InChIKey of CID 174012635?
The InChIKey is XHRMNDDHXRFBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24B3N5O3S/c1-32-9-7-20(30-32)17-11-18-22(12-21(17)36-2)37-13-19-23(31-34(24(18)19)16-8-10-38-14-16)25(35)33(26(27,28)29)15-5-3-4-6-15/h7-12,14-15H,3-6,13H2,1-2H3.
What are the key properties of CID 174012635?
CID 174012635 has a molecular weight of 519.01 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174012635 is sourced from PubChem (CID 174012635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).