8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine

C27H33N3S — CID 142606449

IUPAC8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine
SMILESC=C(C1=Cc2ccc(-c3ccc4c(c3)SCCC4)cc2N=C(N)C1)N(CCC)CCC
InChIInChI=1S/C27H33N3S/c1-4-12-30(13-5-2)19(3)24-15-23-11-10-21(16-25(23)29-27(28)18-24)22-9-8-20-7-6-14-31-26(20)17-22/h8-11,15-17H,3-7,12-14,18H2,1-2H3,(H2,28,29)
InChIKeyHNSAMIZKDWBPKP-UHFFFAOYSA-N
MW431.65 g/mol
LogP6.80
Rot. Bonds7

About 8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine

8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine (PubChem CID 142606449) has the molecular formula C27H33N3S and a molecular weight of 431.65 g/mol. Its IUPAC name is 8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine.

Molecular Properties

Compound Name8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine
PubChem CID142606449
Molecular FormulaC27H33N3S
Molecular Weight431.65 g/mol
Exact Mass431.24
IUPAC Name8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine
SMILESC=C(C1=Cc2ccc(-c3ccc4c(c3)SCCC4)cc2N=C(N)C1)N(CCC)CCC
InChIInChI=1S/C27H33N3S/c1-4-12-30(13-5-2)19(3)24-15-23-11-10-21(16-25(23)29-27(28)18-24)22-9-8-20-7-6-14-31-26(20)17-22/h8-11,15-17H,3-7,12-14,18H2,1-2H3,(H2,28,29)
InChIKeyHNSAMIZKDWBPKP-UHFFFAOYSA-N
XLogP6.80
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.65
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine?
The IUPAC name of 8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine (CID 142606449) is 8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine.
What is the SMILES notation for 8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine?
The canonical SMILES for 8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine is C=C(C1=Cc2ccc(-c3ccc4c(c3)SCCC4)cc2N=C(N)C1)N(CCC)CCC.
What is the InChIKey of 8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine?
The InChIKey is HNSAMIZKDWBPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3S/c1-4-12-30(13-5-2)19(3)24-15-23-11-10-21(16-25(23)29-27(28)18-24)22-9-8-20-7-6-14-31-26(20)17-22/h8-11,15-17H,3-7,12-14,18H2,1-2H3,(H2,28,29).
What are the key properties of 8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine?
8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine has a molecular weight of 431.65 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine is sourced from PubChem (CID 142606449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).