2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide

C30H30ClN5O4S — CID 59380436

IUPAC2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide
SMILESCOCCN(CCOC)C(=O)Cc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C30H30ClN5O4S/c1-38-13-11-36(12-14-39-2)27(37)16-20-6-8-23-26(15-20)41-30-28(23)29(33-19-34-30)35-21-7-9-25(24(31)17-21)40-18-22-5-3-4-10-32-22/h3-10,15,17,19H,11-14,16,18H2,1-2H3,(H,33,34,35)
InChIKeyXRWMTADKXGJLPU-UHFFFAOYSA-N
MW592.12 g/mol
LogP5.88
Rot. Bonds13

About 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide

2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide (PubChem CID 59380436) has the molecular formula C30H30ClN5O4S and a molecular weight of 592.12 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide
PubChem CID59380436
Molecular FormulaC30H30ClN5O4S
Molecular Weight592.12 g/mol
Exact Mass591.17
IUPAC Name2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide
SMILESCOCCN(CCOC)C(=O)Cc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C30H30ClN5O4S/c1-38-13-11-36(12-14-39-2)27(37)16-20-6-8-23-26(15-20)41-30-28(23)29(33-19-34-30)35-21-7-9-25(24(31)17-21)40-18-22-5-3-4-10-32-22/h3-10,15,17,19H,11-14,16,18H2,1-2H3,(H,33,34,35)
InChIKeyXRWMTADKXGJLPU-UHFFFAOYSA-N
XLogP5.88
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid
CID 67359372
(1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol
CID 59380404
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 67358114
N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide
CID 11295369
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 59380440
acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol
CID 90971753
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine
CID 57433318
methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
CID 86615532
4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxybutanamide
CID 69491882
2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol
CID 59380407
sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate
CID 69491065
(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanamide
CID 11568615

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide (CID 59380436) is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide is COCCN(CCOC)C(=O)Cc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.
What is the InChIKey of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide?
The InChIKey is XRWMTADKXGJLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O4S/c1-38-13-11-36(12-14-39-2)27(37)16-20-6-8-23-26(15-20)41-30-28(23)29(33-19-34-30)35-21-7-9-25(24(31)17-21)40-18-22-5-3-4-10-32-22/h3-10,15,17,19H,11-14,16,18H2,1-2H3,(H,33,34,35).
What are the key properties of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide?
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide has a molecular weight of 592.12 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide is sourced from PubChem (CID 59380436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).