N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide

C23H27N5OS — CID 143159955

IUPACN-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide
SMILESC=CC(=C)N/C=C\C(=C)/C=C(\C)N(C=O)/C=N/c1c(C)sc2nccc(N(C)C)c12
InChIInChI=1S/C23H27N5OS/c1-8-17(3)24-11-9-16(2)13-18(4)28(15-29)14-26-22-19(5)30-23-21(22)20(27(6)7)10-12-25-23/h8-15,24H,1-3H2,4-7H3/b11-9-,18-13+,26-14+
InChIKeyVVEJDQFMVKKUIH-GWRWEIFQSA-N
MW421.57 g/mol
LogP5.05
Rot. Bonds10

About N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide

N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide (PubChem CID 143159955) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide.

Molecular Properties

Compound NameN-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide
PubChem CID143159955
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC NameN-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide
SMILESC=CC(=C)N/C=C\C(=C)/C=C(\C)N(C=O)/C=N/c1c(C)sc2nccc(N(C)C)c12
InChIInChI=1S/C23H27N5OS/c1-8-17(3)24-11-9-16(2)13-18(4)28(15-29)14-26-22-19(5)30-23-21(22)20(27(6)7)10-12-25-23/h8-15,24H,1-3H2,4-7H3/b11-9-,18-13+,26-14+
InChIKeyVVEJDQFMVKKUIH-GWRWEIFQSA-N
XLogP5.05
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide?
The IUPAC name of N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide (CID 143159955) is N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide.
What is the SMILES notation for N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide?
The canonical SMILES for N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide is C=CC(=C)N/C=C\C(=C)/C=C(\C)N(C=O)/C=N/c1c(C)sc2nccc(N(C)C)c12.
What is the InChIKey of N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide?
The InChIKey is VVEJDQFMVKKUIH-GWRWEIFQSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-8-17(3)24-11-9-16(2)13-18(4)28(15-29)14-26-22-19(5)30-23-21(22)20(27(6)7)10-12-25-23/h8-15,24H,1-3H2,4-7H3/b11-9-,18-13+,26-14+.
What are the key properties of N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide?
N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide has a molecular weight of 421.57 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,5Z)-6-(buta-1,3-dien-2-ylamino)-4-methylidenehexa-2,5-dien-2-yl]-N-[[4-(dimethylamino)-2-methylthieno[2,3-b]pyridin-3-yl]iminomethyl]formamide is sourced from PubChem (CID 143159955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).