CID 173489320

C25H26N5O4S- — CID 173489320

IUPAC—
SMILESCCOC(=O)/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3ccccc3C)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C25H26N5O4S/c1-4-34-25(32)30-35(33)22-13-11-21(12-14-22)28-24-26-15-20(23(29-24)27-18(3)16-31)10-9-19-8-6-5-7-17(19)2/h5-8,11-15,18,31H,4,16H2,1-3H3,(H2,26,27,28,29)/q-1/t18-/m1/s1
InChIKeyBARMAYKGQVUBCK-GOSISDBHSA-N
MW492.58 g/mol
LogP4.38
Rot. Bonds7

About CID 173489320

CID 173489320 (PubChem CID 173489320) has the molecular formula C25H26N5O4S- and a molecular weight of 492.58 g/mol.

Molecular Properties

Compound NameCID 173489320
PubChem CID173489320
Molecular FormulaC25H26N5O4S-
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC Name—
SMILESCCOC(=O)/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3ccccc3C)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C25H26N5O4S/c1-4-34-25(32)30-35(33)22-13-11-21(12-14-22)28-24-26-15-20(23(29-24)27-18(3)16-31)10-9-19-8-6-5-7-17(19)2/h5-8,11-15,18,31H,4,16H2,1-3H3,(H2,26,27,28,29)/q-1/t18-/m1/s1
InChIKeyBARMAYKGQVUBCK-GOSISDBHSA-N
XLogP4.38
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 173495558
CID 173495558
CID 173495554
CID 173495554
CID 89219806
CID 89219806
ethyl N-[[4-[[5-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89219809
CID 89293156
CID 89293156
CID 89219873
CID 89219873
3-[2-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]benzene-1,2-diol
CID 91271038
ethyl N-[[4-[[5-(4-ethoxyphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89352518
ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59684694
ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59550866
ethyl N-[[3-[[5-(4-ethylphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985727
ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 24994328

Frequently Asked Questions

What is the IUPAC name of CID 173489320?
The IUPAC name of CID 173489320 (CID 173489320) is not available.
What is the SMILES notation for CID 173489320?
The canonical SMILES for CID 173489320 is CCOC(=O)/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3ccccc3C)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of CID 173489320?
The InChIKey is BARMAYKGQVUBCK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N5O4S/c1-4-34-25(32)30-35(33)22-13-11-21(12-14-22)28-24-26-15-20(23(29-24)27-18(3)16-31)10-9-19-8-6-5-7-17(19)2/h5-8,11-15,18,31H,4,16H2,1-3H3,(H2,26,27,28,29)/q-1/t18-/m1/s1.
What are the key properties of CID 173489320?
CID 173489320 has a molecular weight of 492.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173489320 is sourced from PubChem (CID 173489320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).